4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C125H126Br2Cl2F3NO21 — CID 160743129

About 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 160743129) has the molecular formula C125H126Br2Cl2F3NO21 and a molecular weight of 2266.08 g/mol. Its IUPAC name is 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

• Compound Name: 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
• PubChem CID: 160743129
• Molecular Formula: C125H126Br2Cl2F3NO21
• Molecular Weight: 2266.08 g/mol
• Exact Mass: 2261.65
• IUPAC Name: 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
• SMILES: C#Cc1ccc(F)c(Oc2ccc(C3CC3)c(C3=C(O)C(C)(C)OC(C)(C)C3=O)c2)c1.CC(F)(F)Oc1ccc(Oc2ccc(C3CC3)c(C3=C(O)C(C)(C)OC(C)(C)C3=O)c2)cc1.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Br)cc3)ccc2C2CC2)C1=O.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Br)cc3Cl)ccc2C2CC2)C1=O.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(C#N)c(Cl)c3)ccc2C2CC2)C1=O
• InChI: InChI=1S/C26H28F2O5.C26H25FO4.C25H24ClNO4.C24H24BrClO4.C24H25BrO4/c1-24(2)22(29)21(23(30)25(3,4)33-24)20-14-18(12-13-19(20)15-6-7-15)31-16-8-10-17(11-9-16)32-26(5,27)28;1-6-15-7-12-20(27)21(13-15)30-17-10-11-18(16-8-9-16)19(14-17)22-23(28)25(2,3)31-26(4,5)24(22)29;1-24(2)22(28)21(23(29)25(3,4)31-24)19-11-16(9-10-18(19)14-5-6-14)30-17-8-7-15(13-27)20(26)12-17;1-23(2)21(27)20(22(28)24(3,4)30-23)17-12-15(8-9-16(17)13-5-6-13)29-19-10-7-14(25)11-18(19)26;1-23(2)21(26)20(22(27)24(3,4)29-23)19-13-17(11-12-18(19)14-5-6-14)28-16-9-7-15(25)8-10-16/h8-15,29H,6-7H2,1-5H3;1,7,10-14,16,28H,8-9H2,2-5H3;7-12,14,28H,5-6H2,1-4H3;7-13,27H,5-6H2,1-4H3;7-14,26H,5-6H2,1-4H3
• InChIKey: RVVSIGWQAQAYAV-UHFFFAOYSA-N
• XLogP: 32.72
• TPSA: 311.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.08
LogP ≤ 5	32.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The IUPAC name of 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 160743129) is 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

What is the SMILES notation for 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The canonical SMILES for 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is C#Cc1ccc(F)c(Oc2ccc(C3CC3)c(C3=C(O)C(C)(C)OC(C)(C)C3=O)c2)c1.CC(F)(F)Oc1ccc(Oc2ccc(C3CC3)c(C3=C(O)C(C)(C)OC(C)(C)C3=O)c2)cc1.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Br)cc3)ccc2C2CC2)C1=O.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(Br)cc3Cl)ccc2C2CC2)C1=O.CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(C#N)c(Cl)c3)ccc2C2CC2)C1=O.

What is the InChIKey of 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The InChIKey is RVVSIGWQAQAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O5.C26H25FO4.C25H24ClNO4.C24H24BrClO4.C24H25BrO4/c1-24(2)22(29)21(23(30)25(3,4)33-24)20-14-18(12-13-19(20)15-6-7-15)31-16-8-10-17(11-9-16)32-26(5,27)28;1-6-15-7-12-20(27)21(13-15)30-17-10-11-18(16-8-9-16)19(14-17)22-23(28)25(2,3)31-26(4,5)24(22)29;1-24(2)22(28)21(23(29)25(3,4)31-24)19-11-16(9-10-18(19)14-5-6-14)30-17-8-7-15(13-27)20(26)12-17;1-23(2)21(27)20(22(28)24(3,4)30-23)17-12-15(8-9-16(17)13-5-6-13)29-19-10-7-14(25)11-18(19)26;1-23(2)21(26)20(22(27)24(3,4)29-23)19-13-17(11-12-18(19)14-5-6-14)28-16-9-7-15(25)8-10-16/h8-15,29H,6-7H2,1-5H3;1,7,10-14,16,28H,8-9H2,2-5H3;7-12,14,28H,5-6H2,1-4H3;7-13,27H,5-6H2,1-4H3;7-14,26H,5-6H2,1-4H3.

What are the key properties of 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 2266.08 g/mol, XLogP of 32.72, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromo-2-chlorophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(4-bromophenoxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;2-chloro-4-[4-cyclopropyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]benzonitrile;4-[2-cyclopropyl-5-[4-(1,1-difluoroethoxy)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[2-cyclopropyl-5-(5-ethynyl-2-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 160743129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).