methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate

C38H33O4P — CID 175427328

IUPACmethyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate
SMILESCCOC(=O)C(=Cc1ccccc1)Cc1cc(C(=O)OC)ccc1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33O4P/c1-3-42-38(40)31(25-28-15-7-4-8-16-28)27-30-26-29(37(39)41-2)23-24-34(30)35-21-13-14-22-36(35)43(32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-26H,3,27H2,1-2H3
InChIKeyYYROMBFZHLAQOX-UHFFFAOYSA-N
MW584.65 g/mol
LogP7.09
Rot. Bonds10

About methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate

methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate (PubChem CID 175427328) has the molecular formula C38H33O4P and a molecular weight of 584.65 g/mol. Its IUPAC name is methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate
PubChem CID175427328
Molecular FormulaC38H33O4P
Molecular Weight584.65 g/mol
Exact Mass584.21
IUPAC Namemethyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate
SMILESCCOC(=O)C(=Cc1ccccc1)Cc1cc(C(=O)OC)ccc1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33O4P/c1-3-42-38(40)31(25-28-15-7-4-8-16-28)27-30-26-29(37(39)41-2)23-24-34(30)35-21-13-14-22-36(35)43(32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-26H,3,27H2,1-2H3
InChIKeyYYROMBFZHLAQOX-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 163363478
(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
CID 175427316
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
CID 166109096
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate?
The IUPAC name of methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate (CID 175427328) is methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate.
What is the SMILES notation for methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate?
The canonical SMILES for methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate is CCOC(=O)C(=Cc1ccccc1)Cc1cc(C(=O)OC)ccc1-c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate?
The InChIKey is YYROMBFZHLAQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33O4P/c1-3-42-38(40)31(25-28-15-7-4-8-16-28)27-30-26-29(37(39)41-2)23-24-34(30)35-21-13-14-22-36(35)43(32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-26H,3,27H2,1-2H3.
What are the key properties of methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate?
methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate has a molecular weight of 584.65 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate is sourced from PubChem (CID 175427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).