benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate

C32H28O5 — CID 122395669

IUPACbenzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate
SMILESCOc1cccc(C(=O)C[C@](O)(/C=C/c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H28O5/c1-36-28-19-11-18-27(22-28)29(33)23-32(35,21-20-24-12-5-2-6-13-24)31(34)37-30(25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22,30,35H,23H2,1H3/b21-20+/t32-/m1/s1
InChIKeyCSTXYKAJPREVEY-NXAOMXADSA-N
MW492.57 g/mol
LogP6.05
Rot. Bonds10

About benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate

benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate (PubChem CID 122395669) has the molecular formula C32H28O5 and a molecular weight of 492.57 g/mol. Its IUPAC name is benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate
PubChem CID122395669
Molecular FormulaC32H28O5
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC Namebenzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate
SMILESCOc1cccc(C(=O)C[C@](O)(/C=C/c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H28O5/c1-36-28-19-11-18-27(22-28)29(33)23-32(35,21-20-24-12-5-2-6-13-24)31(34)37-30(25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22,30,35H,23H2,1H3/b21-20+/t32-/m1/s1
InChIKeyCSTXYKAJPREVEY-NXAOMXADSA-N
XLogP6.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate 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

benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
CID 122395661
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
benzhydryl 2-hydroxy-2,2-bis(4-methoxyphenyl)acetate
CID 3480592
1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552675
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
4-[hydroxy(oxido)amino]-1-(3-methoxyphenyl)-4-methyl-3-phenylpentan-1-one
CID 21140882
methyl (E,2R)-2-hydroxy-2-[[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
CID 122373659
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate?
The IUPAC name of benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate (CID 122395669) is benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate.
What is the SMILES notation for benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate?
The canonical SMILES for benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate is COc1cccc(C(=O)C[C@](O)(/C=C/c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate?
The InChIKey is CSTXYKAJPREVEY-NXAOMXADSA-N. The full InChI is InChI=1S/C32H28O5/c1-36-28-19-11-18-27(22-28)29(33)23-32(35,21-20-24-12-5-2-6-13-24)31(34)37-30(25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22,30,35H,23H2,1H3/b21-20+/t32-/m1/s1.
What are the key properties of benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate?
benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate has a molecular weight of 492.57 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate is sourced from PubChem (CID 122395669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).