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

C31H29FN2O4 — CID 127026271

IUPACethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H29FN2O4/c1-2-37-31(36)24-13-17-26(18-14-24)33-30(35)19-20-34(22-23-11-15-25(32)16-12-23)27-7-6-10-29(21-27)38-28-8-4-3-5-9-28/h3-18,21H,2,19-20,22H2,1H3,(H,33,35)
InChIKeyRFXGUSCNFRHKHY-UHFFFAOYSA-N
MW512.58 g/mol
LogP6.83
Rot. Bonds11

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

ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate (PubChem CID 127026271) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate
PubChem CID127026271
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Nameethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H29FN2O4/c1-2-37-31(36)24-13-17-26(18-14-24)33-30(35)19-20-34(22-23-11-15-25(32)16-12-23)27-7-6-10-29(21-27)38-28-8-4-3-5-9-28/h3-18,21H,2,19-20,22H2,1H3,(H,33,35)
InChIKeyRFXGUSCNFRHKHY-UHFFFAOYSA-N
XLogP6.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate (CID 127026271) is ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate?
The InChIKey is RFXGUSCNFRHKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-2-37-31(36)24-13-17-26(18-14-24)33-30(35)19-20-34(22-23-11-15-25(32)16-12-23)27-7-6-10-29(21-27)38-28-8-4-3-5-9-28/h3-18,21H,2,19-20,22H2,1H3,(H,33,35).
What are the key properties of ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate?
ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate has a molecular weight of 512.58 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoylamino]benzoate is sourced from PubChem (CID 127026271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).