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

C33H26IN3O5 — CID 126055710

IUPAC4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H26IN3O5/c1-2-41-30-17-22(16-27(34)31(30)42-20-21-12-14-24(15-13-21)33(39)40)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)(H,39,40)/b35-19+
InChIKeyQDWJLBDEOSBIEA-XZYGTATASA-N
MW671.49 g/mol
LogP6.95
Rot. Bonds10

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

4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126055710) has the molecular formula C33H26IN3O5 and a molecular weight of 671.49 g/mol. Its IUPAC name is 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126055710
Molecular FormulaC33H26IN3O5
Molecular Weight671.49 g/mol
Exact Mass671.09
IUPAC Name4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H26IN3O5/c1-2-41-30-17-22(16-27(34)31(30)42-20-21-12-14-24(15-13-21)33(39)40)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)(H,39,40)/b35-19+
InChIKeyQDWJLBDEOSBIEA-XZYGTATASA-N
XLogP6.95
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.49
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
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)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
N-[(Z)-[5-bromo-2-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036516
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715
ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate
CID 126046638
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126055710) is 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is QDWJLBDEOSBIEA-XZYGTATASA-N. The full InChI is InChI=1S/C33H26IN3O5/c1-2-41-30-17-22(16-27(34)31(30)42-20-21-12-14-24(15-13-21)33(39)40)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)(H,39,40)/b35-19+.
What are the key properties of 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 671.49 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126055710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).