2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

C25H20FN3O4 — CID 3482852

IUPAC2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1O
InChIInChI=1S/C25H20FN3O4/c1-32-22-11-15(12-23(33-2)24(22)30)14-27-29-25(31)19-13-21(16-7-9-17(26)10-8-16)28-20-6-4-3-5-18(19)20/h3-14,30H,1-2H3,(H,29,31)
InChIKeyKVPKFNCZKKSHSB-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.53
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 3482852) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID3482852
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1O
InChIInChI=1S/C25H20FN3O4/c1-32-22-11-15(12-23(33-2)24(22)30)14-27-29-25(31)19-13-21(16-7-9-17(26)10-8-16)28-20-6-4-3-5-18(19)20/h3-14,30H,1-2H3,(H,29,31)
InChIKeyKVPKFNCZKKSHSB-UHFFFAOYSA-N
XLogP4.53
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
CID 16553728
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 3482852) is 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is COc1cc(C=NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1O.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is KVPKFNCZKKSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-32-22-11-15(12-23(33-2)24(22)30)14-27-29-25(31)19-13-21(16-7-9-17(26)10-8-16)28-20-6-4-3-5-18(19)20/h3-14,30H,1-2H3,(H,29,31).
What are the key properties of 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 3482852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).