(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid

C35H28FO3P — CID 175247603

IUPAC(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\Cc2ccccc2-c2ccccc2P(c2ccccc2)c2ccccc2)C(=O)O)cc1F
InChIInChI=1S/C35H28FO3P/c1-39-33-21-20-25(23-32(33)36)22-27(35(37)38)24-26-12-8-9-17-30(26)31-18-10-11-19-34(31)40(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-23H,24H2,1H3,(H,37,38)/b27-22+
InChIKeyYKTNWXZLBAUIAN-HPNDGRJYSA-N
MW546.58 g/mol
LogP6.97
Rot. Bonds9

About (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid

(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 175247603) has the molecular formula C35H28FO3P and a molecular weight of 546.58 g/mol. Its IUPAC name is (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
PubChem CID175247603
Molecular FormulaC35H28FO3P
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\Cc2ccccc2-c2ccccc2P(c2ccccc2)c2ccccc2)C(=O)O)cc1F
InChIInChI=1S/C35H28FO3P/c1-39-33-21-20-25(23-32(33)36)22-27(35(37)38)24-26-12-8-9-17-30(26)31-18-10-11-19-34(31)40(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-23H,24H2,1H3,(H,37,38)/b27-22+
InChIKeyYKTNWXZLBAUIAN-HPNDGRJYSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
CID 175427316
3-(3-fluoro-4-methoxyphenyl)-2-hydroxyprop-2-enoic acid
CID 175687198
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
4-(3-chloro-2-methylprop-1-enyl)-2-fluoro-1-methoxybenzene
CID 79323277
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
N-ethyl-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79338705
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid (CID 175247603) is (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(\Cc2ccccc2-c2ccccc2P(c2ccccc2)c2ccccc2)C(=O)O)cc1F.
What is the InChIKey of (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is YKTNWXZLBAUIAN-HPNDGRJYSA-N. The full InChI is InChI=1S/C35H28FO3P/c1-39-33-21-20-25(23-32(33)36)22-27(35(37)38)24-26-12-8-9-17-30(26)31-18-10-11-19-34(31)40(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-23H,24H2,1H3,(H,37,38)/b27-22+.
What are the key properties of (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid?
(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 546.58 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 175247603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).