methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate

C25H23NO4 — CID 9378196

IUPACmethyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H23NO4/c1-17-8-9-21(25(29)30-2)16-22(17)26-24(28)15-14-23(27)20-12-10-19(11-13-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3,(H,26,28)
InChIKeyHOVWNOIGNNSFPV-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.05
Rot. Bonds7

About methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate

methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate (PubChem CID 9378196) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
PubChem CID9378196
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H23NO4/c1-17-8-9-21(25(29)30-2)16-22(17)26-24(28)15-14-23(27)20-12-10-19(11-13-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3,(H,26,28)
InChIKeyHOVWNOIGNNSFPV-UHFFFAOYSA-N
XLogP5.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]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

N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
CID 9495176
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
N-methoxy-4-oxo-4-(4-phenylphenyl)butanamide
CID 71943599
methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
CID 8920175
N-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 20969054

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate (CID 9378196) is methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate?
The InChIKey is HOVWNOIGNNSFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-8-9-21(25(29)30-2)16-22(17)26-24(28)15-14-23(27)20-12-10-19(11-13-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate?
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate has a molecular weight of 401.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate is sourced from PubChem (CID 9378196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).