N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C31H23Cl2N3O3 — CID 126040006

IUPACN-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H23Cl2N3O3/c1-38-29-13-7-10-22(30(29)39-19-20-14-15-25(32)26(33)16-20)18-34-36-31(37)24-17-28(21-8-3-2-4-9-21)35-27-12-6-5-11-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18-
InChIKeyFOTRLJDPKLMWEM-HQDYHJHZSA-N
MW556.45 g/mol
LogP7.56
Rot. Bonds8

About N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126040006) has the molecular formula C31H23Cl2N3O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126040006
Molecular FormulaC31H23Cl2N3O3
Molecular Weight556.45 g/mol
Exact Mass555.11
IUPAC NameN-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H23Cl2N3O3/c1-38-29-13-7-10-22(30(29)39-19-20-14-15-25(32)26(33)16-20)18-34-36-31(37)24-17-28(21-8-3-2-4-9-21)35-27-12-6-5-11-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18-
InChIKeyFOTRLJDPKLMWEM-HQDYHJHZSA-N
XLogP7.56
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 57.56
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-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043013
2-amino-N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340321
N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126038627
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
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)-[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054295
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-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056455
2-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126055611
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126040006) is N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is FOTRLJDPKLMWEM-HQDYHJHZSA-N. The full InChI is InChI=1S/C31H23Cl2N3O3/c1-38-29-13-7-10-22(30(29)39-19-20-14-15-25(32)26(33)16-20)18-34-36-31(37)24-17-28(21-8-3-2-4-9-21)35-27-12-6-5-11-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18-.
What are the key properties of N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 556.45 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).