[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C18H14Cl2N2O6 — CID 32712005

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O6/c19-14-6-3-12(9-15(14)20)16(23)10-28-17(24)7-8-21-18(25)11-1-4-13(5-2-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,25)
InChIKeyFNRJTGZSBQGCRX-UHFFFAOYSA-N
MW425.22 g/mol
LogP3.45
Rot. Bonds8

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 32712005) has the molecular formula C18H14Cl2N2O6 and a molecular weight of 425.22 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID32712005
Molecular FormulaC18H14Cl2N2O6
Molecular Weight425.22 g/mol
Exact Mass424.02
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O6/c19-14-6-3-12(9-15(14)20)16(23)10-28-17(24)7-8-21-18(25)11-1-4-13(5-2-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,25)
InChIKeyFNRJTGZSBQGCRX-UHFFFAOYSA-N
XLogP3.45
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 2394479
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
CID 16551848
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4858518
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 32712005) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is FNRJTGZSBQGCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O6/c19-14-6-3-12(9-15(14)20)16(23)10-28-17(24)7-8-21-18(25)11-1-4-13(5-2-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,25).
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 425.22 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 32712005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).