N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C32H27N3O3 — CID 126047111

IUPACN-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1cccc(C)c1
InChIInChI=1S/C32H27N3O3/c1-22-9-8-10-24(17-22)21-38-30-16-15-23(18-31(30)37-2)20-33-35-32(36)27-19-29(25-11-4-3-5-12-25)34-28-14-7-6-13-26(27)28/h3-20H,21H2,1-2H3,(H,35,36)/b33-20+
InChIKeyUASQQLLLTSDKFX-FMFFXOCNSA-N
MW501.59 g/mol
LogP6.56
Rot. Bonds8

About N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126047111) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126047111
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC NameN-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1cccc(C)c1
InChIInChI=1S/C32H27N3O3/c1-22-9-8-10-24(17-22)21-38-30-16-15-23(18-31(30)37-2)20-33-35-32(36)27-19-29(25-11-4-3-5-12-25)34-28-14-7-6-13-26(27)28/h3-20H,21H2,1-2H3,(H,35,36)/b33-20+
InChIKeyUASQQLLLTSDKFX-FMFFXOCNSA-N
XLogP6.56
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378459
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 5431086
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126038627

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126047111) is N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1cccc(C)c1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is UASQQLLLTSDKFX-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H27N3O3/c1-22-9-8-10-24(17-22)21-38-30-16-15-23(18-31(30)37-2)20-33-35-32(36)27-19-29(25-11-4-3-5-12-25)34-28-14-7-6-13-26(27)28/h3-20H,21H2,1-2H3,(H,35,36)/b33-20+.
What are the key properties of N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126047111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).