benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate

C31H26O4 — CID 122395667

IUPACbenzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate
SMILESO=C(C[C@](O)(/C=C/c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26O4/c32-28(25-15-7-2-8-16-25)23-31(34,22-21-24-13-5-1-6-14-24)30(33)35-29(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22,29,34H,23H2/b22-21+/t31-/m1/s1
InChIKeyBQJAOCKJNHTRKB-QOCKYVPWSA-N
MW462.55 g/mol
LogP6.04
Rot. Bonds9

About benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate

benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate (PubChem CID 122395667) has the molecular formula C31H26O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate
PubChem CID122395667
Molecular FormulaC31H26O4
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Namebenzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate
SMILESO=C(C[C@](O)(/C=C/c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26O4/c32-28(25-15-7-2-8-16-25)23-31(34,22-21-24-13-5-1-6-14-24)30(33)35-29(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22,29,34H,23H2/b22-21+/t31-/m1/s1
InChIKeyBQJAOCKJNHTRKB-QOCKYVPWSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
CID 122395661
benzhydryl (E,2S)-2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-phenylbut-3-enoate
CID 122395669
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
[(Z)-1-benzhydryloxy-2-phenylethenyl]benzene
CID 134952487
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl 2,2,2-triphenylacetate
CID 126186590
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
CID 101174071
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
benzhydryl 2,2-dichloroacetate
CID 102144827
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate?
The IUPAC name of benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate (CID 122395667) is benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate.
What is the SMILES notation for benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate?
The canonical SMILES for benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate is O=C(C[C@](O)(/C=C/c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate?
The InChIKey is BQJAOCKJNHTRKB-QOCKYVPWSA-N. The full InChI is InChI=1S/C31H26O4/c32-28(25-15-7-2-8-16-25)23-31(34,22-21-24-13-5-1-6-14-24)30(33)35-29(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22,29,34H,23H2/b22-21+/t31-/m1/s1.
What are the key properties of benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate?
benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate has a molecular weight of 462.55 g/mol, XLogP of 6.04, 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-2-phenacyl-4-phenylbut-3-enoate is sourced from PubChem (CID 122395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).