4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide

C17H12ClN3O5 — CID 134333828

IUPAC4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C17H12ClN3O5/c1-25-16-8-13-10(7-11(16)17(19)22)15(4-5-20-13)26-9-2-3-14(21(23)24)12(18)6-9/h2-8H,1H3,(H2,19,22)
InChIKeyGKACWNQKWMLZOV-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.70
Rot. Bonds5

About 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide

4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide (PubChem CID 134333828) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide
PubChem CID134333828
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C17H12ClN3O5/c1-25-16-8-13-10(7-11(16)17(19)22)15(4-5-20-13)26-9-2-3-14(21(23)24)12(18)6-9/h2-8H,1H3,(H2,19,22)
InChIKeyGKACWNQKWMLZOV-UHFFFAOYSA-N
XLogP3.70
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide (CID 134333828) is 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc([N+](=O)[O-])c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide?
The InChIKey is GKACWNQKWMLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5/c1-25-16-8-13-10(7-11(16)17(19)22)15(4-5-20-13)26-9-2-3-14(21(23)24)12(18)6-9/h2-8H,1H3,(H2,19,22).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide?
4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxamide has a molecular weight of 373.75 g/mol, XLogP of 3.70, 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-carboxamide is sourced from PubChem (CID 134333828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).