methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate

C23H21O4P — CID 70401384

IUPACmethyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(P)(c2ccccc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H21O4P/c1-26-21(24)16-8-12-19(13-9-16)23(28,18-6-4-3-5-7-18)20-14-10-17(11-15-20)22(25)27-2/h3-15H,28H2,1-2H3
InChIKeyNMSUXBKCUANAJV-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.43
Rot. Bonds5

About methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate

methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate (PubChem CID 70401384) has the molecular formula C23H21O4P and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
PubChem CID70401384
Molecular FormulaC23H21O4P
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(P)(c2ccccc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H21O4P/c1-26-21(24)16-8-12-19(13-9-16)23(28,18-6-4-3-5-7-18)20-14-10-17(11-15-20)22(25)27-2/h3-15H,28H2,1-2H3
InChIKeyNMSUXBKCUANAJV-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]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

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(2-methyl-2-phenylpropyl)carbamoyl]benzoate
CID 46400629
CID 67391169
CID 67391169
ethane;methoxymethane;methyl benzoate
CID 90999424
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate (CID 70401384) is methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate is COC(=O)c1ccc(C(P)(c2ccccc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate?
The InChIKey is NMSUXBKCUANAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O4P/c1-26-21(24)16-8-12-19(13-9-16)23(28,18-6-4-3-5-7-18)20-14-10-17(11-15-20)22(25)27-2/h3-15H,28H2,1-2H3.
What are the key properties of methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate?
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate has a molecular weight of 392.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate is sourced from PubChem (CID 70401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).