(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate

C23H16N2O5 — CID 1124656

IUPAC(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H16N2O5/c1-29-17-10-6-15(7-11-17)22-14-20(19-4-2-3-5-21(19)24-22)23(26)30-18-12-8-16(9-13-18)25(27)28/h2-14H,1H3
InChIKeyCMMTZVMUXCFFDL-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.04
Rot. Bonds5

About (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate

(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 1124656) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID1124656
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H16N2O5/c1-29-17-10-6-15(7-11-17)22-14-20(19-4-2-3-5-21(19)24-22)23(26)30-18-12-8-16(9-13-18)25(27)28/h2-14H,1H3
InChIKeyCMMTZVMUXCFFDL-UHFFFAOYSA-N
XLogP5.04
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
N-(4-(2-(hydroxyamino)-2-oxoethyl)tetrahydro-2H-pyran-4-yl)-4-((2-methylquinolin-4-yl)methoxy)benzamide
CID 9868333
N-(4-ethoxyphenyl)-2-methoxyquinoline-4-carboxamide
CID 705265
2-(3-Nitrophenyl)-2-oxoethyl 2,8-dimethylquinoline-4-carboxylate
CID 1336864
2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
Ethyl 4-{[2-(4-ethoxyphenyl)quinolin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3237815
(2-Morpholin-4-yl-2-oxoethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2358377
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
4-Nitrophenyl quinoline-2-carboxylate
CID 301065

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 1124656) is (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1.
What is the InChIKey of (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is CMMTZVMUXCFFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-29-17-10-6-15(7-11-17)22-14-20(19-4-2-3-5-21(19)24-22)23(26)30-18-12-8-16(9-13-18)25(27)28/h2-14H,1H3.
What are the key properties of (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
(4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1124656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).