N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C31H22BrCl2N3O3 — CID 126048224

IUPACN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H22BrCl2N3O3/c1-39-29-14-19(13-25(32)30(29)40-18-21-11-12-22(33)15-26(21)34)17-35-37-31(38)24-16-28(20-7-3-2-4-8-20)36-27-10-6-5-9-23(24)27/h2-17H,18H2,1H3,(H,37,38)/b35-17+
InChIKeyJWTWMVJEWIOJEP-XJECJHNESA-N
MW635.35 g/mol
LogP8.32
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126048224) has the molecular formula C31H22BrCl2N3O3 and a molecular weight of 635.35 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126048224
Molecular FormulaC31H22BrCl2N3O3
Molecular Weight635.35 g/mol
Exact Mass633.02
IUPAC NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H22BrCl2N3O3/c1-39-29-14-19(13-25(32)30(29)40-18-21-11-12-22(33)15-26(21)34)17-35-37-31(38)24-16-28(20-7-3-2-4-8-20)36-27-10-6-5-9-23(24)27/h2-17H,18H2,1H3,(H,37,38)/b35-17+
InChIKeyJWTWMVJEWIOJEP-XJECJHNESA-N
XLogP8.32
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 58.32
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)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056987
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040566
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6008188
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049865
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 124602192
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194399
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126048224) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is JWTWMVJEWIOJEP-XJECJHNESA-N. The full InChI is InChI=1S/C31H22BrCl2N3O3/c1-39-29-14-19(13-25(32)30(29)40-18-21-11-12-22(33)15-26(21)34)17-35-37-31(38)24-16-28(20-7-3-2-4-8-20)36-27-10-6-5-9-23(24)27/h2-17H,18H2,1H3,(H,37,38)/b35-17+.
What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 635.35 g/mol, XLogP of 8.32, 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-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126048224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).