3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C29H21N3O4 — CID 126040726

IUPAC3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1
InChIInChI=1S/C29H21N3O4/c1-18-15-20(29(34)35)11-13-22(18)27-14-12-21(36-27)17-30-32-28(33)24-16-26(19-7-3-2-4-8-19)31-25-10-6-5-9-23(24)25/h2-17H,1H3,(H,32,33)(H,34,35)/b30-17+
InChIKeyNLZPXVHMJMBICF-OCSSWDANSA-N
MW475.50 g/mol
LogP5.93
Rot. Bonds6

About 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126040726) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126040726
Molecular FormulaC29H21N3O4
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1
InChIInChI=1S/C29H21N3O4/c1-18-15-20(29(34)35)11-13-22(18)27-14-12-21(36-27)17-30-32-28(33)24-16-26(19-7-3-2-4-8-19)31-25-10-6-5-9-23(24)25/h2-17H,1H3,(H,32,33)(H,34,35)/b30-17+
InChIKeyNLZPXVHMJMBICF-OCSSWDANSA-N
XLogP5.93
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050287
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-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054425
N-[(E)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048923
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 6873636
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
3-methyl-4-[5-[(Z)-(pyridine-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 40989051
2-(3,4-dimethylphenyl)-N-[(5-methylfuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1226428
2-(4-methylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933711
N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 3485372

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126040726) is 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1.
What is the InChIKey of 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is NLZPXVHMJMBICF-OCSSWDANSA-N. The full InChI is InChI=1S/C29H21N3O4/c1-18-15-20(29(34)35)11-13-22(18)27-14-12-21(36-27)17-30-32-28(33)24-16-26(19-7-3-2-4-8-19)31-25-10-6-5-9-23(24)25/h2-17H,1H3,(H,32,33)(H,34,35)/b30-17+.
What are the key properties of 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 475.50 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).