[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate

C27H23N3O5 — CID 16959202

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)c(C)c1
InChIInChI=1S/C27H23N3O5/c1-16-12-13-19(17(2)14-16)24-15-21(20-8-4-5-9-22(20)28-24)27(32)35-18(3)26(31)29-23-10-6-7-11-25(23)30(33)34/h4-15,18H,1-3H3,(H,29,31)
InChIKeyPCUZOFSGQSLDEK-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.61
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate (PubChem CID 16959202) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
PubChem CID16959202
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)c(C)c1
InChIInChI=1S/C27H23N3O5/c1-16-12-13-19(17(2)14-16)24-15-21(20-8-4-5-9-22(20)28-24)27(32)35-18(3)26(31)29-23-10-6-7-11-25(23)30(33)34/h4-15,18H,1-3H3,(H,29,31)
InChIKeyPCUZOFSGQSLDEK-UHFFFAOYSA-N
XLogP5.61
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.61
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'}

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Related Compounds

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55394565
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
2-(2,4-dimethylphenyl)-N-[2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4178944
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210
2-(2,4-dimethylphenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3129381
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate (CID 16959202) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)c(C)c1.
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The InChIKey is PCUZOFSGQSLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-16-12-13-19(17(2)14-16)24-15-21(20-8-4-5-9-22(20)28-24)27(32)35-18(3)26(31)29-23-10-6-7-11-25(23)30(33)34/h4-15,18H,1-3H3,(H,29,31).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16959202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).