N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

C36H29ClN4O2 — CID 126043055

IUPACN-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C36H29ClN4O2/c1-24-20-28(25(2)41(24)29-16-18-30(19-17-29)43-23-27-12-6-8-14-33(27)37)22-38-40-36(42)32-21-35(26-10-4-3-5-11-26)39-34-15-9-7-13-31(32)34/h3-22H,23H2,1-2H3,(H,40,42)/b38-22-
InChIKeyLYVYGYRTFYUDCI-BIKKEBSBSA-N
MW585.11 g/mol
LogP8.31
Rot. Bonds8

About N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126043055) has the molecular formula C36H29ClN4O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126043055
Molecular FormulaC36H29ClN4O2
Molecular Weight585.11 g/mol
Exact Mass584.20
IUPAC NameN-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C36H29ClN4O2/c1-24-20-28(25(2)41(24)29-16-18-30(19-17-29)43-23-27-12-6-8-14-33(27)37)22-38-40-36(42)32-21-35(26-10-4-3-5-11-26)39-34-15-9-7-13-31(32)34/h3-22H,23H2,1-2H3,(H,40,42)/b38-22-
InChIKeyLYVYGYRTFYUDCI-BIKKEBSBSA-N
XLogP8.31
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126045780
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6008188
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050255
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053693
N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036718
1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3361150
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056987
2-phenyl-N-[(4-propoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4504169
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126043055) is N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is Cc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is LYVYGYRTFYUDCI-BIKKEBSBSA-N. The full InChI is InChI=1S/C36H29ClN4O2/c1-24-20-28(25(2)41(24)29-16-18-30(19-17-29)43-23-27-12-6-8-14-33(27)37)22-38-40-36(42)32-21-35(26-10-4-3-5-11-26)39-34-15-9-7-13-31(32)34/h3-22H,23H2,1-2H3,(H,40,42)/b38-22-.
What are the key properties of N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 585.11 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126043055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).