[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

C20H20N4O7 — CID 42316196

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C20H20N4O7/c1-22-15-5-3-4-6-16(15)23(20(22)27)10-9-19(26)31-12-18(25)21-14-8-7-13(24(28)29)11-17(14)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)
InChIKeyVOVYZQJKJNWTRB-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.83
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 42316196) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID42316196
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C20H20N4O7/c1-22-15-5-3-4-6-16(15)23(20(22)27)10-9-19(26)31-12-18(25)21-14-8-7-13(24(28)29)11-17(14)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)
InChIKeyVOVYZQJKJNWTRB-UHFFFAOYSA-N
XLogP1.83
TPSA134.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18228125
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (CID 42316196) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCn1c(=O)n(C)c2ccccc21.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is VOVYZQJKJNWTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7/c1-22-15-5-3-4-6-16(15)23(20(22)27)10-9-19(26)31-12-18(25)21-14-8-7-13(24(28)29)11-17(14)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 428.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 42316196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).