(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one

C23H27FO2 — CID 162241100

IUPAC(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one
SMILESCC(=O)[C@@](C)(CC/C=C/c1ccc(-c2ccccc2)cc1)[C@](C)(O)CF
InChIInChI=1S/C23H27FO2/c1-18(25)22(2,23(3,26)17-24)16-8-7-9-19-12-14-21(15-13-19)20-10-5-4-6-11-20/h4-7,9-15,26H,8,16-17H2,1-3H3/b9-7+/t22-,23-/m1/s1
InChIKeyWBHYBMFWBJHLCJ-RVPHUWKOSA-N
MW354.47 g/mol
LogP5.46
Rot. Bonds8

About (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one

(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one (PubChem CID 162241100) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one.

Molecular Properties

Compound Name(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one
PubChem CID162241100
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Name(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one
SMILESCC(=O)[C@@](C)(CC/C=C/c1ccc(-c2ccccc2)cc1)[C@](C)(O)CF
InChIInChI=1S/C23H27FO2/c1-18(25)22(2,23(3,26)17-24)16-8-7-9-19-12-14-21(15-13-19)20-10-5-4-6-11-20/h4-7,9-15,26H,8,16-17H2,1-3H3/b9-7+/t22-,23-/m1/s1
InChIKeyWBHYBMFWBJHLCJ-RVPHUWKOSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N,3-dihydroxy-2,3-dimethyl-2-[3-(4-phenylphenyl)prop-2-enylamino]butanamide
CID 123808194
(E)-2-methyl-6-phenylhex-5-en-2-ol
CID 82468818
N-tert-butyl-4-(4-phenylphenyl)but-3-en-1-amine
CID 79592735
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
4,4-difluoro-N,3-dihydroxy-3-methyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enyl]amino]butanamide
CID 121481444
7-phenylhept-6-en-2-one
CID 582607
[(E)-3-(4-phenylphenyl)prop-2-enyl] formate
CID 140827492
(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide
CID 129012661
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
(E)-5-phenylpent-4-enoic acid
CID 5370650
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one?
The IUPAC name of (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one (CID 162241100) is (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one.
What is the SMILES notation for (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one?
The canonical SMILES for (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one is CC(=O)[C@@](C)(CC/C=C/c1ccc(-c2ccccc2)cc1)[C@](C)(O)CF.
What is the InChIKey of (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one?
The InChIKey is WBHYBMFWBJHLCJ-RVPHUWKOSA-N. The full InChI is InChI=1S/C23H27FO2/c1-18(25)22(2,23(3,26)17-24)16-8-7-9-19-12-14-21(15-13-19)20-10-5-4-6-11-20/h4-7,9-15,26H,8,16-17H2,1-3H3/b9-7+/t22-,23-/m1/s1.
What are the key properties of (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one?
(E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one has a molecular weight of 354.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-phenylphenyl)hept-6-en-2-one is sourced from PubChem (CID 162241100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).