N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C32H25BrClN3O3 — CID 126047213

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C32H25BrClN3O3/c1-2-39-30-17-22(16-27(34)31(30)40-20-21-12-14-24(33)15-13-21)19-35-37-32(38)26-18-29(23-8-4-3-5-9-23)36-28-11-7-6-10-25(26)28/h3-19H,2,20H2,1H3,(H,37,38)/b35-19+
InChIKeyIHBWHVHIKPCUMX-XZYGTATASA-N
MW614.93 g/mol
LogP8.06
Rot. Bonds9

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126047213) has the molecular formula C32H25BrClN3O3 and a molecular weight of 614.93 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126047213
Molecular FormulaC32H25BrClN3O3
Molecular Weight614.93 g/mol
Exact Mass613.08
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C32H25BrClN3O3/c1-2-39-30-17-22(16-27(34)31(30)40-20-21-12-14-24(33)15-13-21)19-35-37-32(38)26-18-29(23-8-4-3-5-9-23)36-28-11-7-6-10-25(26)28/h3-19H,2,20H2,1H3,(H,37,38)/b35-19+
InChIKeyIHBWHVHIKPCUMX-XZYGTATASA-N
XLogP8.06
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 58.06
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-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892
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)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126041307
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049865
N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126047213) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is IHBWHVHIKPCUMX-XZYGTATASA-N. The full InChI is InChI=1S/C32H25BrClN3O3/c1-2-39-30-17-22(16-27(34)31(30)40-20-21-12-14-24(33)15-13-21)19-35-37-32(38)26-18-29(23-8-4-3-5-9-23)36-28-11-7-6-10-25(26)28/h3-19H,2,20H2,1H3,(H,37,38)/b35-19+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 614.93 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126047213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).