[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate

C25H23Cl2NO4 — CID 42554916

IUPAC[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(CC[C@H](C)NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2NO4/c1-16(28-24(29)18-6-10-20(26)11-7-18)3-4-17-5-14-22(23(15-17)31-2)32-25(30)19-8-12-21(27)13-9-19/h5-16H,3-4H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyALSLDUPCIVBBOG-INIZCTEOSA-N
MW472.37 g/mol
LogP5.97
Rot. Bonds8

About [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 42554916) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID42554916
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Name[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(CC[C@H](C)NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2NO4/c1-16(28-24(29)18-6-10-20(26)11-7-18)3-4-17-5-14-22(23(15-17)31-2)32-25(30)19-8-12-21(27)13-9-19/h5-16H,3-4H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyALSLDUPCIVBBOG-INIZCTEOSA-N
XLogP5.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate 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

[4-[3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2818039
[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6976374
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24539398
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596
4-ethoxy-3-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 1243127
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
2,6-dichloro-N-[4-(4-methoxyphenyl)butan-2-yl]pyridine-4-carboxamide
CID 139899503
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 42554916) is [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(CC[C@H](C)NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is ALSLDUPCIVBBOG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-16(28-24(29)18-6-10-20(26)11-7-18)3-4-17-5-14-22(23(15-17)31-2)32-25(30)19-8-12-21(27)13-9-19/h5-16H,3-4H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 472.37 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 42554916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).