2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide

C31H26ClN3O2 — CID 4089934

IUPAC2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NN=Cc3ccc(-c4cccc(Cl)c4)o3)c3ccccc3n2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-31(2,3)22-13-11-20(12-14-22)28-18-26(25-9-4-5-10-27(25)34-28)30(36)35-33-19-24-15-16-29(37-24)21-7-6-8-23(32)17-21/h4-19H,1-3H3,(H,35,36)
InChIKeyIFRSAQJDFJLTSJ-UHFFFAOYSA-N
MW508.02 g/mol
LogP7.88
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide

2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide (PubChem CID 4089934) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
PubChem CID4089934
Molecular FormulaC31H26ClN3O2
Molecular Weight508.02 g/mol
Exact Mass507.17
IUPAC Name2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NN=Cc3ccc(-c4cccc(Cl)c4)o3)c3ccccc3n2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-31(2,3)22-13-11-20(12-14-22)28-18-26(25-9-4-5-10-27(25)34-28)30(36)35-33-19-24-15-16-29(37-24)21-7-6-8-23(32)17-21/h4-19H,1-3H3,(H,35,36)
InChIKeyIFRSAQJDFJLTSJ-UHFFFAOYSA-N
XLogP7.88
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
CID 6007197
N-[(Z)-[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126045050
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042034
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126040726
N-[(E)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048923
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050287
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 6873636
2-(4-tert-butylphenyl)-N-[(E)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 6874988
2-(4-methylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933711
2-(3,4-dimethylphenyl)-N-[(5-methylfuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1226428

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide (CID 4089934) is 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide is CC(C)(C)c1ccc(-c2cc(C(=O)NN=Cc3ccc(-c4cccc(Cl)c4)o3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide?
The InChIKey is IFRSAQJDFJLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-31(2,3)22-13-11-20(12-14-22)28-18-26(25-9-4-5-10-27(25)34-28)30(36)35-33-19-24-15-16-29(37-24)21-7-6-8-23(32)17-21/h4-19H,1-3H3,(H,35,36).
What are the key properties of 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide?
2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 4089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).