N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C31H24IN3O3 — CID 126038627

IUPACN-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccccc1
InChIInChI=1S/C31H24IN3O3/c1-37-29-17-24(32)16-23(30(29)38-20-21-10-4-2-5-11-21)19-33-35-31(36)26-18-28(22-12-6-3-7-13-22)34-27-15-9-8-14-25(26)27/h2-19H,20H2,1H3,(H,35,36)/b33-19-
InChIKeyLLZBNFZQBIAPMJ-APTWKGOFSA-N
MW613.46 g/mol
LogP6.86
Rot. Bonds8

About N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126038627) has the molecular formula C31H24IN3O3 and a molecular weight of 613.46 g/mol. Its IUPAC name is N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126038627
Molecular FormulaC31H24IN3O3
Molecular Weight613.46 g/mol
Exact Mass613.09
IUPAC NameN-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccccc1
InChIInChI=1S/C31H24IN3O3/c1-37-29-17-24(32)16-23(30(29)38-20-21-10-4-2-5-11-21)19-33-35-31(36)26-18-28(22-12-6-3-7-13-22)34-27-15-9-8-14-25(26)27/h2-19H,20H2,1H3,(H,35,36)/b33-19-
InChIKeyLLZBNFZQBIAPMJ-APTWKGOFSA-N
XLogP6.86
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040006
N-[(Z)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054295
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
N-[(Z)-[5-bromo-2-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036516
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056987
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
N-[(Z)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126041307
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
2-(4-ethylphenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6874714
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126038627) is N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is LLZBNFZQBIAPMJ-APTWKGOFSA-N. The full InChI is InChI=1S/C31H24IN3O3/c1-37-29-17-24(32)16-23(30(29)38-20-21-10-4-2-5-11-21)19-33-35-31(36)26-18-28(22-12-6-3-7-13-22)34-27-15-9-8-14-25(26)27/h2-19H,20H2,1H3,(H,35,36)/b33-19-.
What are the key properties of N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 613.46 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126038627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).