N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C35H26BrN3O3 — CID 126046618

IUPACN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C35H26BrN3O3/c1-41-33-19-24(18-30(36)34(33)42-22-23-15-16-25-9-5-6-12-27(25)17-23)21-37-39-35(40)29-20-32(26-10-3-2-4-11-26)38-31-14-8-7-13-28(29)31/h2-21H,22H2,1H3,(H,39,40)/b37-21+
InChIKeyXYMXMIRREGKBKD-FDALDRLYSA-N
MW616.52 g/mol
LogP8.17
Rot. Bonds8

About N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126046618) has the molecular formula C35H26BrN3O3 and a molecular weight of 616.52 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126046618
Molecular FormulaC35H26BrN3O3
Molecular Weight616.52 g/mol
Exact Mass615.12
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C35H26BrN3O3/c1-41-33-19-24(18-30(36)34(33)42-22-23-15-16-25-9-5-6-12-27(25)17-23)21-37-39-35(40)29-20-32(26-10-3-2-4-11-26)38-31-14-8-7-13-28(29)31/h2-21H,22H2,1H3,(H,39,40)/b37-21+
InChIKeyXYMXMIRREGKBKD-FDALDRLYSA-N
XLogP8.17
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 58.17
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

4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126038627
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126046618) is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is XYMXMIRREGKBKD-FDALDRLYSA-N. The full InChI is InChI=1S/C35H26BrN3O3/c1-41-33-19-24(18-30(36)34(33)42-22-23-15-16-25-9-5-6-12-27(25)17-23)21-37-39-35(40)29-20-32(26-10-3-2-4-11-26)38-31-14-8-7-13-28(29)31/h2-21H,22H2,1H3,(H,39,40)/b37-21+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 616.52 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126046618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).