N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C30H20BrCl2N3O2 — CID 126040566

IUPACN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C30H20BrCl2N3O2/c31-25-14-19(10-13-29(25)38-18-21-11-12-22(32)15-26(21)33)17-34-36-30(37)24-16-28(20-6-2-1-3-7-20)35-27-9-5-4-8-23(24)27/h1-17H,18H2,(H,36,37)/b34-17+
InChIKeyNHUJIGUQGYWNEQ-KVAAJVFYSA-N
MW605.32 g/mol
LogP8.31
Rot. Bonds7

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126040566) has the molecular formula C30H20BrCl2N3O2 and a molecular weight of 605.32 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126040566
Molecular FormulaC30H20BrCl2N3O2
Molecular Weight605.32 g/mol
Exact Mass603.01
IUPAC NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C30H20BrCl2N3O2/c31-25-14-19(10-13-29(25)38-18-21-11-12-22(32)15-26(21)33)17-34-36-30(37)24-16-28(20-6-2-1-3-7-20)35-27-9-5-4-8-23(24)27/h1-17H,18H2,(H,36,37)/b34-17+
InChIKeyNHUJIGUQGYWNEQ-KVAAJVFYSA-N
XLogP8.31
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.32
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6008188
methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126052906
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056987
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4693550
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049865
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043451
2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135923671
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
2-(2,4-dichlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135781982

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126040566) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is NHUJIGUQGYWNEQ-KVAAJVFYSA-N. The full InChI is InChI=1S/C30H20BrCl2N3O2/c31-25-14-19(10-13-29(25)38-18-21-11-12-22(32)15-26(21)33)17-34-36-30(37)24-16-28(20-6-2-1-3-7-20)35-27-9-5-4-8-23(24)27/h1-17H,18H2,(H,36,37)/b34-17+.
What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 605.32 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126040566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).