(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one

C32H31ClF6O4 — CID 145448232

IUPAC(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one
SMILESCCCOc1cc(Cl)c(O)cc1-c1ccc(C)cc1CC1CC[C@@H](C)[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C32H31ClF6O4/c1-4-9-42-28-16-26(33)27(40)15-25(28)24-8-5-17(2)10-20(24)11-19-7-6-18(3)29(43-30(19)41)21-12-22(31(34,35)36)14-23(13-21)32(37,38)39/h5,8,10,12-16,18-19,29,40H,4,6-7,9,11H2,1-3H3/t18-,19?,29+/m1/s1
InChIKeyNLLWJSOOOAKKGJ-NOLSDCBESA-N
MW629.04 g/mol
LogP9.72
Rot. Bonds7

About (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one

(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one (PubChem CID 145448232) has the molecular formula C32H31ClF6O4 and a molecular weight of 629.04 g/mol. Its IUPAC name is (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one.

Molecular Properties

Compound Name(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one
PubChem CID145448232
Molecular FormulaC32H31ClF6O4
Molecular Weight629.04 g/mol
Exact Mass628.18
IUPAC Name(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one
SMILESCCCOc1cc(Cl)c(O)cc1-c1ccc(C)cc1CC1CC[C@@H](C)[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C32H31ClF6O4/c1-4-9-42-28-16-26(33)27(40)15-25(28)24-8-5-17(2)10-20(24)11-19-7-6-18(3)29(43-30(19)41)21-12-22(31(34,35)36)14-23(13-21)32(37,38)39/h5,8,10,12-16,18-19,29,40H,4,6-7,9,11H2,1-3H3/t18-,19?,29+/m1/s1
InChIKeyNLLWJSOOOAKKGJ-NOLSDCBESA-N
XLogP9.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one?
The IUPAC name of (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one (CID 145448232) is (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one.
What is the SMILES notation for (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one?
The canonical SMILES for (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one is CCCOc1cc(Cl)c(O)cc1-c1ccc(C)cc1CC1CC[C@@H](C)[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O.
What is the InChIKey of (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one?
The InChIKey is NLLWJSOOOAKKGJ-NOLSDCBESA-N. The full InChI is InChI=1S/C32H31ClF6O4/c1-4-9-42-28-16-26(33)27(40)15-25(28)24-8-5-17(2)10-20(24)11-19-7-6-18(3)29(43-30(19)41)21-12-22(31(34,35)36)14-23(13-21)32(37,38)39/h5,8,10,12-16,18-19,29,40H,4,6-7,9,11H2,1-3H3/t18-,19?,29+/m1/s1.
What are the key properties of (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one?
(6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one has a molecular weight of 629.04 g/mol, XLogP of 9.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-chloro-5-hydroxy-2-propoxyphenyl)-5-methylphenyl]methyl]-6-methyloxepan-2-one is sourced from PubChem (CID 145448232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).