benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate

C32H28O4 — CID 122395661

IUPACbenzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
SMILESCc1ccc(/C=C/[C@@](O)(CC(=O)c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28O4/c1-24-17-19-25(20-18-24)21-22-32(35,23-29(33)26-11-5-2-6-12-26)31(34)36-30(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22,30,35H,23H2,1H3/b22-21+/t32-/m1/s1
InChIKeyZZQORRAXNOACDY-RANXHWDDSA-N
MW476.57 g/mol
LogP6.35
Rot. Bonds9

About benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate

benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate (PubChem CID 122395661) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
PubChem CID122395661
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Namebenzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
SMILESCc1ccc(/C=C/[C@@](O)(CC(=O)c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28O4/c1-24-17-19-25(20-18-24)21-22-32(35,23-29(33)26-11-5-2-6-12-26)31(34)36-30(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22,30,35H,23H2,1H3/b22-21+/t32-/m1/s1
InChIKeyZZQORRAXNOACDY-RANXHWDDSA-N
XLogP6.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate
CID 122395667
benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate
CID 122395669
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
CID 101476658
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
dibenzhydryl (E)-but-2-enedioate
CID 19073748
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate?
The IUPAC name of benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate (CID 122395661) is benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate.
What is the SMILES notation for benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate?
The canonical SMILES for benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate is Cc1ccc(/C=C/[C@@](O)(CC(=O)c2ccccc2)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate?
The InChIKey is ZZQORRAXNOACDY-RANXHWDDSA-N. The full InChI is InChI=1S/C32H28O4/c1-24-17-19-25(20-18-24)21-22-32(35,23-29(33)26-11-5-2-6-12-26)31(34)36-30(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22,30,35H,23H2,1H3/b22-21+/t32-/m1/s1.
What are the key properties of benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate?
benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate has a molecular weight of 476.57 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate is sourced from PubChem (CID 122395661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).