(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol

C22H22F2O — CID 174103012

IUPAC(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)c1ccc(-c2ccc(C3=C[C@H](C)C(O)C=C3)c(F)c2F)cc1
InChIInChI=1S/C22H22F2O/c1-13(2)15-4-6-16(7-5-15)18-9-10-19(22(24)21(18)23)17-8-11-20(25)14(3)12-17/h4-14,20,25H,1-3H3/t14-,20?/m0/s1
InChIKeyGCQVQHKASWNBMC-PVCZSOGJSA-N
MW340.41 g/mol
LogP5.71
Rot. Bonds3

About (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol

(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 174103012) has the molecular formula C22H22F2O and a molecular weight of 340.41 g/mol. Its IUPAC name is (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID174103012
Molecular FormulaC22H22F2O
Molecular Weight340.41 g/mol
Exact Mass340.16
IUPAC Name(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)c1ccc(-c2ccc(C3=C[C@H](C)C(O)C=C3)c(F)c2F)cc1
InChIInChI=1S/C22H22F2O/c1-13(2)15-4-6-16(7-5-15)18-9-10-19(22(24)21(18)23)17-8-11-20(25)14(3)12-17/h4-14,20,25H,1-3H3/t14-,20?/m0/s1
InChIKeyGCQVQHKASWNBMC-PVCZSOGJSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol (CID 174103012) is (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol is CC(C)c1ccc(-c2ccc(C3=C[C@H](C)C(O)C=C3)c(F)c2F)cc1.
What is the InChIKey of (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is GCQVQHKASWNBMC-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H22F2O/c1-13(2)15-4-6-16(7-5-15)18-9-10-19(22(24)21(18)23)17-8-11-20(25)14(3)12-17/h4-14,20,25H,1-3H3/t14-,20?/m0/s1.
What are the key properties of (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol?
(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 340.41 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174103012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).