4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H25N3O6 — CID 126193597

IUPAC4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N3O6/c1-3-33-21-13-11-20(12-14-21)27-25(31)28-26-15-19-5-4-6-22(32-2)23(19)34-16-17-7-9-18(10-8-17)24(29)30/h4-15H,3,16H2,1-2H3,(H,29,30)(H2,27,28,31)/b26-15+
InChIKeyPHIFZBCJEJKHSY-CVKSISIWSA-N
MW463.49 g/mol
LogP4.53
Rot. Bonds10

About 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126193597) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126193597
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N3O6/c1-3-33-21-13-11-20(12-14-21)27-25(31)28-26-15-19-5-4-6-22(32-2)23(19)34-16-17-7-9-18(10-8-17)24(29)30/h4-15H,3,16H2,1-2H3,(H,29,30)(H2,27,28,31)/b26-15+
InChIKeyPHIFZBCJEJKHSY-CVKSISIWSA-N
XLogP4.53
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
1-(4-butoxyphenyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]urea
CID 19169367
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192884
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5115888
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126193597) is 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1ccc(NC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is PHIFZBCJEJKHSY-CVKSISIWSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-3-33-21-13-11-20(12-14-21)27-25(31)28-26-15-19-5-4-6-22(32-2)23(19)34-16-17-7-9-18(10-8-17)24(29)30/h4-15H,3,16H2,1-2H3,(H,29,30)(H2,27,28,31)/b26-15+.
What are the key properties of 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 463.49 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).