(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid

C35H29O2P — CID 175427316

IUPAC(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
SMILESCc1ccc(-c2ccccc2C/C(=C\c2ccccc2)C(=O)O)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H29O2P/c1-26-21-22-33(34(23-26)38(30-16-7-3-8-17-30)31-18-9-4-10-19-31)32-20-12-11-15-28(32)25-29(35(36)37)24-27-13-5-2-6-14-27/h2-24H,25H2,1H3,(H,36,37)/b29-24+
InChIKeySGQYHROFUSDVIB-RMLRFSFXSA-N
MW512.59 g/mol
LogP7.13
Rot. Bonds8

About (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid

(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid (PubChem CID 175427316) has the molecular formula C35H29O2P and a molecular weight of 512.59 g/mol. Its IUPAC name is (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
PubChem CID175427316
Molecular FormulaC35H29O2P
Molecular Weight512.59 g/mol
Exact Mass512.19
IUPAC Name(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
SMILESCc1ccc(-c2ccccc2C/C(=C\c2ccccc2)C(=O)O)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H29O2P/c1-26-21-22-33(34(23-26)38(30-16-7-3-8-17-30)31-18-9-4-10-19-31)32-20-12-11-15-28(32)25-29(35(36)37)24-27-13-5-2-6-14-27/h2-24H,25H2,1H3,(H,36,37)/b29-24+
InChIKeySGQYHROFUSDVIB-RMLRFSFXSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 175247603
ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 163363478
methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate
CID 175427328
(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid
CID 175247596
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
1-[(Z)-2-iodo-3-phenylprop-2-enyl]-2,4-dimethylbenzene
CID 102522836
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
(2E)-2-benzylidene-N-(2,4-dimethylphenyl)butanamide
CID 101189502
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid (CID 175427316) is (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid is Cc1ccc(-c2ccccc2C/C(=C\c2ccccc2)C(=O)O)c(P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The InChIKey is SGQYHROFUSDVIB-RMLRFSFXSA-N. The full InChI is InChI=1S/C35H29O2P/c1-26-21-22-33(34(23-26)38(30-16-7-3-8-17-30)31-18-9-4-10-19-31)32-20-12-11-15-28(32)25-29(35(36)37)24-27-13-5-2-6-14-27/h2-24H,25H2,1H3,(H,36,37)/b29-24+.
What are the key properties of (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid?
(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid has a molecular weight of 512.59 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175427316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).