3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid

C23H21ClN2O4 — CID 110841418

IUPAC3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(C=NNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-29-22-12-17(14-25-26-20-5-3-4-18(13-20)23(27)28)8-11-21(22)30-15-16-6-9-19(24)10-7-16/h3-14,26H,2,15H2,1H3,(H,27,28)
InChIKeyOUCCJUMOBVDSIR-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.46
Rot. Bonds9

About 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid

3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841418) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841418
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(C=NNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-29-22-12-17(14-25-26-20-5-3-4-18(13-20)23(27)28)8-11-21(22)30-15-16-6-9-19(24)10-7-16/h3-14,26H,2,15H2,1H3,(H,27,28)
InChIKeyOUCCJUMOBVDSIR-UHFFFAOYSA-N
XLogP5.46
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.46
H-Bond Donors ≤ 52
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'}

Analyze 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]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

3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841476
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 3939298
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110841418) is 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is CCOc1cc(C=NNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is OUCCJUMOBVDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-2-29-22-12-17(14-25-26-20-5-3-4-18(13-20)23(27)28)8-11-21(22)30-15-16-6-9-19(24)10-7-16/h3-14,26H,2,15H2,1H3,(H,27,28).
What are the key properties of 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 424.88 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).