(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol

About (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol

(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol (PubChem CID 89193073) has the molecular formula C35H41FO3 and a molecular weight of 528.71 g/mol. Its IUPAC name is (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name	(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
PubChem CID	89193073
Molecular Formula	C35H41FO3
Molecular Weight	528.71 g/mol
Exact Mass	528.30
IUPAC Name	(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
SMILES	C=C(O)C[C@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1)C1CCC1
InChI	InChI=1S/C35H41FO3/c1-23(37)18-30(25-8-5-9-25)26-10-6-11-28(20-26)39-22-24-13-15-29(32-21-27(38-4)14-16-34(32)36)31(19-24)33-12-7-17-35(33,2)3/h6,10-11,13-16,19-21,25,30,33,37H,1,5,7-9,12,17-18,22H2,2-4H3/t30-,33-/m0/s1
InChIKey	GWRWTPINXSGZAJ-DITALETJSA-N
XLogP	9.72
TPSA	38.69 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol?

The IUPAC name of (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol (CID 89193073) is (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol.

What is the SMILES notation for (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol?

The canonical SMILES for (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol is C=C(O)C[C@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1)C1CCC1.

What is the InChIKey of (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol?

The InChIKey is GWRWTPINXSGZAJ-DITALETJSA-N. The full InChI is InChI=1S/C35H41FO3/c1-23(37)18-30(25-8-5-9-25)26-10-6-11-28(20-26)39-22-24-13-15-29(32-21-27(38-4)14-16-34(32)36)31(19-24)33-12-7-17-35(33,2)3/h6,10-11,13-16,19-21,25,30,33,37H,1,5,7-9,12,17-18,22H2,2-4H3/t30-,33-/m0/s1.

What are the key properties of (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol?

(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol has a molecular weight of 528.71 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol is sourced from PubChem (CID 89193073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).