methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate

C37H37ClN2O5 — CID 69127725

IUPACmethyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(C(=O)C2CCCC2)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C37H37ClN2O5/c1-44-37(43)34(39-33-17-8-7-16-32(33)35(41)27-10-3-2-4-11-27)24-26-18-20-31(21-19-26)45-23-22-40(30-15-9-14-29(38)25-30)36(42)28-12-5-6-13-28/h2-4,7-11,14-21,25,28,34,39H,5-6,12-13,22-24H2,1H3
InChIKeyHENQIEFLNWGAHP-UHFFFAOYSA-N
MW625.17 g/mol
LogP7.37
Rot. Bonds13

About methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69127725) has the molecular formula C37H37ClN2O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
PubChem CID69127725
Molecular FormulaC37H37ClN2O5
Molecular Weight625.17 g/mol
Exact Mass624.24
IUPAC Namemethyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(C(=O)C2CCCC2)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C37H37ClN2O5/c1-44-37(43)34(39-33-17-8-7-16-32(33)35(41)27-10-3-2-4-11-27)24-26-18-20-31(21-19-26)45-23-22-40(30-15-9-14-29(38)25-30)36(42)28-12-5-6-13-28/h2-4,7-11,14-21,25,28,34,39H,5-6,12-13,22-24H2,1H3
InChIKeyHENQIEFLNWGAHP-UHFFFAOYSA-N
XLogP7.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate 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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69125619
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69126778
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69145255
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid
CID 69127035
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate
CID 69125846
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate
CID 69125991
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
CID 69125425
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126149
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate
CID 69127688
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate
CID 69126893
(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid
CID 69168042

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate (CID 69127725) is methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)C2CCCC2)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate?
The InChIKey is HENQIEFLNWGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN2O5/c1-44-37(43)34(39-33-17-8-7-16-32(33)35(41)27-10-3-2-4-11-27)24-26-18-20-31(21-19-26)45-23-22-40(30-15-9-14-29(38)25-30)36(42)28-12-5-6-13-28/h2-4,7-11,14-21,25,28,34,39H,5-6,12-13,22-24H2,1H3.
What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate?
methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 625.17 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).