(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid

C32H26NO2P — CID 175247596

IUPAC(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Cc1ccccc1-n1cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26NO2P/c34-32(35)27(23-25-13-4-1-5-14-25)24-26-15-10-11-20-30(26)33-22-12-21-31(33)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23H,24H2,(H,34,35)/b27-23+
InChIKeyYFKBRXWPNGCQTD-SLEBQGDGSA-N
MW487.54 g/mol
LogP5.95
Rot. Bonds8

About (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid

(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid (PubChem CID 175247596) has the molecular formula C32H26NO2P and a molecular weight of 487.54 g/mol. Its IUPAC name is (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid
PubChem CID175247596
Molecular FormulaC32H26NO2P
Molecular Weight487.54 g/mol
Exact Mass487.17
IUPAC Name(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Cc1ccccc1-n1cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26NO2P/c34-32(35)27(23-25-13-4-1-5-14-25)24-26-15-10-11-20-30(26)33-22-12-21-31(33)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23H,24H2,(H,34,35)/b27-23+
InChIKeyYFKBRXWPNGCQTD-SLEBQGDGSA-N
XLogP5.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.95
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
diphenyl-[1-(2-trimethylsilylphenyl)pyrrol-2-yl]phosphane
CID 101423734
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 175247603
[1-[2-bis(4-methylphenyl)phosphanylphenyl]pyrrol-2-yl]-bis(4-methylphenyl)phosphane
CID 21056937
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-benzylidenehexanoic acid
CID 5354388
S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate
CID 102325403
(2E)-2-benzylideneheptanoic acid
CID 14318164
(E)-2-[(2-aminoacetyl)amino]-3-phenylprop-2-enoic acid
CID 6390927

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid (CID 175247596) is (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1)Cc1ccccc1-n1cccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid?
The InChIKey is YFKBRXWPNGCQTD-SLEBQGDGSA-N. The full InChI is InChI=1S/C32H26NO2P/c34-32(35)27(23-25-13-4-1-5-14-25)24-26-15-10-11-20-30(26)33-22-12-21-31(33)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23H,24H2,(H,34,35)/b27-23+.
What are the key properties of (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid?
(E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid has a molecular weight of 487.54 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-diphenylphosphanylpyrrol-1-yl)phenyl]methyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).