4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C145H160BrCl3F3NO23 — CID 161409060

IUPAC4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2ccc(C#N)c(C)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)c(Cl)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Br)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C25H27F3O4.C25H27NO4.C24H27BrO4.2C24H27ClO4.C23H25ClO3/c1-7-15-9-10-16(31-19-11-8-14(2)12-18(19)25(26,27)28)13-17(15)20-21(29)23(3,4)32-24(5,6)22(20)30;1-7-16-8-10-19(29-18-11-9-17(14-26)15(2)12-18)13-20(16)21-22(27)24(3,4)30-25(5,6)23(21)28;2*1-7-15-9-10-16(28-19-11-8-14(2)12-18(19)25)13-17(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-7-15-9-11-16(28-17-10-8-14(2)19(25)13-17)12-18(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-5-15-7-8-16(27-21-9-6-14(2)10-18(21)24)11-17(15)22-19(25)12-23(3,4)13-20(22)26/h8-13,29H,7H2,1-6H3;8-13,27H,7H2,1-6H3;3*8-13,26H,7H2,1-6H3;6-11,25H,5,12-13H2,1-4H3
InChIKeyVVFPKKBHXNWZQE-UHFFFAOYSA-N
MW2528.12 g/mol
LogP38.50
Rot. Bonds24

About 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 161409060) has the molecular formula C145H160BrCl3F3NO23 and a molecular weight of 2528.12 g/mol. Its IUPAC name is 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID161409060
Molecular FormulaC145H160BrCl3F3NO23
Molecular Weight2528.12 g/mol
Exact Mass2523.96
IUPAC Name4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2ccc(C#N)c(C)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)c(Cl)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Br)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C25H27F3O4.C25H27NO4.C24H27BrO4.2C24H27ClO4.C23H25ClO3/c1-7-15-9-10-16(31-19-11-8-14(2)12-18(19)25(26,27)28)13-17(15)20-21(29)23(3,4)32-24(5,6)22(20)30;1-7-16-8-10-19(29-18-11-9-17(14-26)15(2)12-18)13-20(16)21-22(27)24(3,4)30-25(5,6)23(21)28;2*1-7-15-9-10-16(28-19-11-8-14(2)12-18(19)25)13-17(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-7-15-9-11-16(28-17-10-8-14(2)19(25)13-17)12-18(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-5-15-7-8-16(27-21-9-6-14(2)10-18(21)24)11-17(15)22-19(25)12-23(3,4)13-20(22)26/h8-13,29H,7H2,1-6H3;8-13,27H,7H2,1-6H3;3*8-13,26H,7H2,1-6H3;6-11,25H,5,12-13H2,1-4H3
InChIKeyVVFPKKBHXNWZQE-UHFFFAOYSA-N
XLogP38.50
TPSA349.12 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002528.12
LogP ≤ 538.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 161409060) is 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2ccc(C#N)c(C)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)c(Cl)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Br)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.CCc1ccc(Oc2ccc(C)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is VVFPKKBHXNWZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O4.C25H27NO4.C24H27BrO4.2C24H27ClO4.C23H25ClO3/c1-7-15-9-10-16(31-19-11-8-14(2)12-18(19)25(26,27)28)13-17(15)20-21(29)23(3,4)32-24(5,6)22(20)30;1-7-16-8-10-19(29-18-11-9-17(14-26)15(2)12-18)13-20(16)21-22(27)24(3,4)30-25(5,6)23(21)28;2*1-7-15-9-10-16(28-19-11-8-14(2)12-18(19)25)13-17(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-7-15-9-11-16(28-17-10-8-14(2)19(25)13-17)12-18(15)20-21(26)23(3,4)29-24(5,6)22(20)27;1-5-15-7-8-16(27-21-9-6-14(2)10-18(21)24)11-17(15)22-19(25)12-23(3,4)13-20(22)26/h8-13,29H,7H2,1-6H3;8-13,27H,7H2,1-6H3;3*8-13,26H,7H2,1-6H3;6-11,25H,5,12-13H2,1-4H3.
What are the key properties of 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 2528.12 g/mol, XLogP of 38.50, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromo-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one;4-[5-(2-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(3-chloro-4-methylphenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-methylbenzonitrile;4-[2-ethyl-5-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 161409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).