ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate

C31H29FN2O3 — CID 127026567

IUPACethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H29FN2O3/c1-2-37-31(36)26-10-16-28(17-11-26)33-30(35)20-21-34(22-23-8-14-27(32)15-9-23)29-18-12-25(13-19-29)24-6-4-3-5-7-24/h3-19H,2,20-22H2,1H3,(H,33,35)
InChIKeyAUQGVZDOMFOFDB-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.70
Rot. Bonds10

About ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate

ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate (PubChem CID 127026567) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate
PubChem CID127026567
Molecular FormulaC31H29FN2O3
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC Nameethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H29FN2O3/c1-2-37-31(36)26-10-16-28(17-11-26)33-30(35)20-21-34(22-23-8-14-27(32)15-9-23)29-18-12-25(13-19-29)24-6-4-3-5-7-24/h3-19H,2,20-22H2,1H3,(H,33,35)
InChIKeyAUQGVZDOMFOFDB-UHFFFAOYSA-N
XLogP6.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate (CID 127026567) is ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate?
The InChIKey is AUQGVZDOMFOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-2-37-31(36)26-10-16-28(17-11-26)33-30(35)20-21-34(22-23-8-14-27(32)15-9-23)29-18-12-25(13-19-29)24-6-4-3-5-7-24/h3-19H,2,20-22H2,1H3,(H,33,35).
What are the key properties of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate?
ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate has a molecular weight of 496.58 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-4-phenylanilino]propanoylamino]benzoate is sourced from PubChem (CID 127026567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).