N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C32H27N3O5 — CID 6901687

IUPACN-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N/N=C/c3cccc(Oc4ccccc4)c3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C32H27N3O5/c1-37-29-17-22(18-30(38-2)31(29)39-3)28-19-26(25-14-7-8-15-27(25)34-28)32(36)35-33-20-21-10-9-13-24(16-21)40-23-11-5-4-6-12-23/h4-20H,1-3H3,(H,35,36)/b33-20+
InChIKeyVBFLNGJWVJMDTA-FMFFXOCNSA-N
MW533.58 g/mol
LogP6.48
Rot. Bonds9

About N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 6901687) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID6901687
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC NameN-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N/N=C/c3cccc(Oc4ccccc4)c3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C32H27N3O5/c1-37-29-17-22(18-30(38-2)31(29)39-3)28-19-26(25-14-7-8-15-27(25)34-28)32(36)35-33-20-21-10-9-13-24(16-21)40-23-11-5-4-6-12-23/h4-20H,1-3H3,(H,35,36)/b33-20+
InChIKeyVBFLNGJWVJMDTA-FMFFXOCNSA-N
XLogP6.48
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-phenoxyphenyl)methylideneamino]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 2348277
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[(E)-(4-acetamidophenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 42991259
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 18275081
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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 6873349
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
2-(4-methoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide
CID 25237207
N-[(5-nitrofuran-2-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2357095
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 5431086

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 6901687) is N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N/N=C/c3cccc(Oc4ccccc4)c3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is VBFLNGJWVJMDTA-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-37-29-17-22(18-30(38-2)31(29)39-3)28-19-26(25-14-7-8-15-27(25)34-28)32(36)35-33-20-21-10-9-13-24(16-21)40-23-11-5-4-6-12-23/h4-20H,1-3H3,(H,35,36)/b33-20+.
What are the key properties of N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 6901687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).