7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide

C17H9Cl3FN3O3 — CID 167531274

IUPAC7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1c[nH]c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H9Cl3FN3O3/c18-8-1-7(15(25)12(20)2-8)5-23-24-17(27)10-6-22-14-4-11(19)13(21)3-9(14)16(10)26/h1-6,25H,(H,22,26)(H,24,27)/b23-5+
InChIKeyKXKDAORWBWJSLE-MUDSWDHVSA-N
MW428.63 g/mol
LogP4.10
Rot. Bonds3

About 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide

7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 167531274) has the molecular formula C17H9Cl3FN3O3 and a molecular weight of 428.63 g/mol. Its IUPAC name is 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
PubChem CID167531274
Molecular FormulaC17H9Cl3FN3O3
Molecular Weight428.63 g/mol
Exact Mass426.97
IUPAC Name7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1c[nH]c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H9Cl3FN3O3/c18-8-1-7(15(25)12(20)2-8)5-23-24-17(27)10-6-22-14-4-11(19)13(21)3-9(14)16(10)26/h1-6,25H,(H,22,26)(H,24,27)/b23-5+
InChIKeyKXKDAORWBWJSLE-MUDSWDHVSA-N
XLogP4.10
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 167531274) is 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1c[nH]c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KXKDAORWBWJSLE-MUDSWDHVSA-N. The full InChI is InChI=1S/C17H9Cl3FN3O3/c18-8-1-7(15(25)12(20)2-8)5-23-24-17(27)10-6-22-14-4-11(19)13(21)3-9(14)16(10)26/h1-6,25H,(H,22,26)(H,24,27)/b23-5+.
What are the key properties of 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide?
7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 428.63 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 167531274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).