4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H25BrO4 — CID 58061315

IUPAC4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cccc(Br)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H25BrO4/c1-6-14-10-11-17(27-16-9-7-8-15(24)12-16)13-18(14)19-20(25)22(2,3)28-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3
InChIKeySEOJWQGTBPXEKK-UHFFFAOYSA-N
MW445.35 g/mol
LogP6.23
Rot. Bonds4

About 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061315) has the molecular formula C23H25BrO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061315
Molecular FormulaC23H25BrO4
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cccc(Br)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H25BrO4/c1-6-14-10-11-17(27-16-9-7-8-15(24)12-16)13-18(14)19-20(25)22(2,3)28-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3
InChIKeySEOJWQGTBPXEKK-UHFFFAOYSA-N
XLogP6.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061131
4-[5-(4-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061165
4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
CID 58061202
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061359
6-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyridine-3-carbonitrile
CID 58061405
4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061301
[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
CID 162545341
4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide
CID 157216438
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
CID 58515890
4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515774
4-[4-(3,4-dichlorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562725

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061315) is 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cccc(Br)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is SEOJWQGTBPXEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO4/c1-6-14-10-11-17(27-16-9-7-8-15(24)12-16)13-18(14)19-20(25)22(2,3)28-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3.
What are the key properties of 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 445.35 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).