4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C28H23ClN2O6 — CID 5243084

IUPAC4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23ClN2O6/c1-2-36-25-12-18(11-23(29)26(25)37-16-17-7-9-19(10-8-17)28(34)35)15-30-31-27(33)22-13-20-5-3-4-6-21(20)14-24(22)32/h3-15,32H,2,16H2,1H3,(H,31,33)(H,34,35)
InChIKeyXIXQCNHXMQZICY-UHFFFAOYSA-N
MW518.95 g/mol
LogP5.64
Rot. Bonds9

About 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 5243084) has the molecular formula C28H23ClN2O6 and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID5243084
Molecular FormulaC28H23ClN2O6
Molecular Weight518.95 g/mol
Exact Mass518.12
IUPAC Name4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23ClN2O6/c1-2-36-25-12-18(11-23(29)26(25)37-16-17-7-9-19(10-8-17)28(34)35)15-30-31-27(33)22-13-20-5-3-4-6-21(20)14-24(22)32/h3-15,32H,2,16H2,1H3,(H,31,33)(H,34,35)
InChIKeyXIXQCNHXMQZICY-UHFFFAOYSA-N
XLogP5.64
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486
N-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3893068
N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5021305
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4297651
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6061464
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
N-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4002606

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 5243084) is 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is XIXQCNHXMQZICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O6/c1-2-36-25-12-18(11-23(29)26(25)37-16-17-7-9-19(10-8-17)28(34)35)15-30-31-27(33)22-13-20-5-3-4-6-21(20)14-24(22)32/h3-15,32H,2,16H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 518.95 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 5243084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).