4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid

C17H11ClN2O6 — CID 134333908

IUPAC4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C17H11ClN2O6/c1-25-16-8-13-10(7-11(16)17(21)22)15(4-5-19-13)26-9-2-3-14(20(23)24)12(18)6-9/h2-8H,1H3,(H,21,22)
InChIKeyPKSVQRORBUBHIE-UHFFFAOYSA-N
MW374.74 g/mol
LogP4.30
Rot. Bonds5

About 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid

4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid (PubChem CID 134333908) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
PubChem CID134333908
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C17H11ClN2O6/c1-25-16-8-13-10(7-11(16)17(21)22)15(4-5-19-13)26-9-2-3-14(20(23)24)12(18)6-9/h2-8H,1H3,(H,21,22)
InChIKeyPKSVQRORBUBHIE-UHFFFAOYSA-N
XLogP4.30
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 54.30
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

4-(4-chloro-3-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 22936444
N-[4-(3-chloro-4-nitrophenoxy)-7-methoxyquinolin-6-yl]acetamide
CID 134334020
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-(4-amino-3-methylphenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 141052127
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
4-(3-fluoro-4-nitrophenoxy)-7-methoxy-6-methylquinoline;propane
CID 142137161
4-(4-amino-2-chlorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 123279032
4-(3-fluoro-4-nitrophenoxy)-6-methoxyquinolin-7-ol
CID 135621708
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
7-methoxy-4-(4-nitronaphthalen-1-yl)oxyquinoline-6-carboxamide
CID 169101863
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid (CID 134333908) is 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(=O)O.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is PKSVQRORBUBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c1-25-16-8-13-10(7-11(16)17(21)22)15(4-5-19-13)26-9-2-3-14(20(23)24)12(18)6-9/h2-8H,1H3,(H,21,22).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid?
4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 374.74 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 134333908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).