methyl 4-(2,3,3-triphenylpropanoylamino)benzoate

C29H25NO3 — CID 2787213

IUPACmethyl 4-(2,3,3-triphenylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25NO3/c1-33-29(32)24-17-19-25(20-18-24)30-28(31)27(23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-20,26-27H,1H3,(H,30,31)
InChIKeyWXISAZWKZOCFEC-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.03
Rot. Bonds7

About methyl 4-(2,3,3-triphenylpropanoylamino)benzoate

methyl 4-(2,3,3-triphenylpropanoylamino)benzoate (PubChem CID 2787213) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 4-(2,3,3-triphenylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3,3-triphenylpropanoylamino)benzoate
PubChem CID2787213
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Namemethyl 4-(2,3,3-triphenylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25NO3/c1-33-29(32)24-17-19-25(20-18-24)30-28(31)27(23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-20,26-27H,1H3,(H,30,31)
InChIKeyWXISAZWKZOCFEC-UHFFFAOYSA-N
XLogP6.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
methyl 4-[[2-(4-methoxyphenyl)-3-methylbutanoyl]amino]benzoate
CID 110316959
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
N-(4-anilinophenyl)-2-methoxy-2-phenylacetamide
CID 75415396

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3-triphenylpropanoylamino)benzoate?
The IUPAC name of methyl 4-(2,3,3-triphenylpropanoylamino)benzoate (CID 2787213) is methyl 4-(2,3,3-triphenylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-(2,3,3-triphenylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-(2,3,3-triphenylpropanoylamino)benzoate is COC(=O)c1ccc(NC(=O)C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2,3,3-triphenylpropanoylamino)benzoate?
The InChIKey is WXISAZWKZOCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c1-33-29(32)24-17-19-25(20-18-24)30-28(31)27(23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-20,26-27H,1H3,(H,30,31).
What are the key properties of methyl 4-(2,3,3-triphenylpropanoylamino)benzoate?
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate has a molecular weight of 435.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,3-triphenylpropanoylamino)benzoate is sourced from PubChem (CID 2787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).