N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide

C28H20BrN3O2 — CID 6873636

IUPACN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc2n1
InChIInChI=1S/C28H20BrN3O2/c1-18-6-2-3-7-22(18)26-16-24(23-8-4-5-9-25(23)31-26)28(33)32-30-17-21-14-15-27(34-21)19-10-12-20(29)13-11-19/h2-17H,1H3,(H,32,33)/b30-17+
InChIKeyAWDBLWDKCUEIOP-OCSSWDANSA-N
MW510.39 g/mol
LogP7.00
Rot. Bonds5

About N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide

N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide (PubChem CID 6873636) has the molecular formula C28H20BrN3O2 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
PubChem CID6873636
Molecular FormulaC28H20BrN3O2
Molecular Weight510.39 g/mol
Exact Mass509.07
IUPAC NameN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc2n1
InChIInChI=1S/C28H20BrN3O2/c1-18-6-2-3-7-22(18)26-16-24(23-8-4-5-9-25(23)31-26)28(33)32-30-17-21-14-15-27(34-21)19-10-12-20(29)13-11-19/h2-17H,1H3,(H,32,33)/b30-17+
InChIKeyAWDBLWDKCUEIOP-OCSSWDANSA-N
XLogP7.00
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 57.00
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

N-[(Z)-[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126045050
3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126040726
2-(3,4-dimethylphenyl)-N-[(5-methylfuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1226428
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050287
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042034
2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
CID 6007197
2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
CID 4089934
2-bromo-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]benzamide
CID 41300906
N-[(3-fluorophenyl)methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 4670747
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518877
2-(4-methylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933711

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide (CID 6873636) is N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide is Cc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc2n1.
What is the InChIKey of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide?
The InChIKey is AWDBLWDKCUEIOP-OCSSWDANSA-N. The full InChI is InChI=1S/C28H20BrN3O2/c1-18-6-2-3-7-22(18)26-16-24(23-8-4-5-9-25(23)31-26)28(33)32-30-17-21-14-15-27(34-21)19-10-12-20(29)13-11-19/h2-17H,1H3,(H,32,33)/b30-17+.
What are the key properties of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide?
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 6873636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).