[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate

C19H18ClN3O7 — CID 30386129

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O7/c1-29-16-10-14(23(27)28)6-7-15(16)22-17(24)11-30-18(25)8-9-21-19(26)12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,26)(H,22,24)
InChIKeyHDBQOVHCCHQEMP-UHFFFAOYSA-N
MW435.82 g/mol
LogP2.56
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 30386129) has the molecular formula C19H18ClN3O7 and a molecular weight of 435.82 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID30386129
Molecular FormulaC19H18ClN3O7
Molecular Weight435.82 g/mol
Exact Mass435.08
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O7/c1-29-16-10-14(23(27)28)6-7-15(16)22-17(24)11-30-18(25)8-9-21-19(26)12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,26)(H,22,24)
InChIKeyHDBQOVHCCHQEMP-UHFFFAOYSA-N
XLogP2.56
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827367
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7700952
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate (CID 30386129) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is HDBQOVHCCHQEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7/c1-29-16-10-14(23(27)28)6-7-15(16)22-17(24)11-30-18(25)8-9-21-19(26)12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,26)(H,22,24).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 435.82 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 30386129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).