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

C31H28ClFN2O3 — CID 127026568

IUPACethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(Cl)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H28ClFN2O3/c1-2-38-31(37)24-10-14-26(15-11-24)34-30(36)18-19-35(21-22-8-12-25(33)13-9-22)27-16-17-29(32)28(20-27)23-6-4-3-5-7-23/h3-17,20H,2,18-19,21H2,1H3,(H,34,36)
InChIKeyWANYJGKAMOCRCT-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.36
Rot. Bonds10

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

ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate (PubChem CID 127026568) has the molecular formula C31H28ClFN2O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate
PubChem CID127026568
Molecular FormulaC31H28ClFN2O3
Molecular Weight531.03 g/mol
Exact Mass530.18
IUPAC Nameethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(Cl)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H28ClFN2O3/c1-2-38-31(37)24-10-14-26(15-11-24)34-30(36)18-19-35(21-22-8-12-25(33)13-9-22)27-16-17-29(32)28(20-27)23-6-4-3-5-7-23/h3-17,20H,2,18-19,21H2,1H3,(H,34,36)
InChIKeyWANYJGKAMOCRCT-UHFFFAOYSA-N
XLogP7.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
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ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
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ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
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ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
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CID 113178882
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
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ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
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ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
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ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate (CID 127026568) is ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(Cl)c(-c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate?
The InChIKey is WANYJGKAMOCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O3/c1-2-38-31(37)24-10-14-26(15-11-24)34-30(36)18-19-35(21-22-8-12-25(33)13-9-22)27-16-17-29(32)28(20-27)23-6-4-3-5-7-23/h3-17,20H,2,18-19,21H2,1H3,(H,34,36).
What are the key properties of ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate?
ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate has a molecular weight of 531.03 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate is sourced from PubChem (CID 127026568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).