[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate

C21H19N3O7 — CID 46676420

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)cc2c1
InChIInChI=1S/C21H19N3O7/c1-12-16(9-13-8-15(29-2)5-7-17(13)22-12)21(26)31-11-20(25)23-18-6-4-14(24(27)28)10-19(18)30-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHBZZGEWCDCCRQP-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.26
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 46676420) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
PubChem CID46676420
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)cc2c1
InChIInChI=1S/C21H19N3O7/c1-12-16(9-13-8-15(29-2)5-7-17(13)22-12)21(26)31-11-20(25)23-18-6-4-14(24(27)28)10-19(18)30-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHBZZGEWCDCCRQP-UHFFFAOYSA-N
XLogP3.26
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676241
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55466849
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680788
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate (CID 46676420) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)cc2c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is HBZZGEWCDCCRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-12-16(9-13-8-15(29-2)5-7-17(13)22-12)21(26)31-11-20(25)23-18-6-4-14(24(27)28)10-19(18)30-3/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46676420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).