4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C32H24BrN3O5 — CID 126044534

IUPAC4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24BrN3O5/c1-40-29-16-21(15-26(33)30(29)41-19-20-11-13-23(14-12-20)32(38)39)18-34-36-31(37)25-17-28(22-7-3-2-4-8-22)35-27-10-6-5-9-24(25)27/h2-18H,19H2,1H3,(H,36,37)(H,38,39)/b34-18+
InChIKeyUSLBXXKFHWGZJP-FABQOPTDSA-N
MW610.46 g/mol
LogP6.71
Rot. Bonds9

About 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126044534) has the molecular formula C32H24BrN3O5 and a molecular weight of 610.46 g/mol. Its IUPAC name is 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126044534
Molecular FormulaC32H24BrN3O5
Molecular Weight610.46 g/mol
Exact Mass609.09
IUPAC Name4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24BrN3O5/c1-40-29-16-21(15-26(33)30(29)41-19-20-11-13-23(14-12-20)32(38)39)18-34-36-31(37)25-17-28(22-7-3-2-4-8-22)35-27-10-6-5-9-24(25)27/h2-18H,19H2,1H3,(H,36,37)(H,38,39)/b34-18+
InChIKeyUSLBXXKFHWGZJP-FABQOPTDSA-N
XLogP6.71
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.46
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
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-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126038627
N-[(Z)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126041307
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-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047213
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126044534) is 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is USLBXXKFHWGZJP-FABQOPTDSA-N. The full InChI is InChI=1S/C32H24BrN3O5/c1-40-29-16-21(15-26(33)30(29)41-19-20-11-13-23(14-12-20)32(38)39)18-34-36-31(37)25-17-28(22-7-3-2-4-8-22)35-27-10-6-5-9-24(25)27/h2-18H,19H2,1H3,(H,36,37)(H,38,39)/b34-18+.
What are the key properties of 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 610.46 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126044534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).