4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C26H26N2O6 — CID 126307230

IUPAC4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1OC
InChIInChI=1S/C26H26N2O6/c1-3-13-33-23-12-11-21(15-24(23)32-2)25(29)28-27-16-19-5-4-6-22(14-19)34-17-18-7-9-20(10-8-18)26(30)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+
InChIKeyCVJHXTOSEFSGQZ-JVWAILMASA-N
MW462.50 g/mol
LogP4.53
Rot. Bonds11

About 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126307230) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126307230
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1OC
InChIInChI=1S/C26H26N2O6/c1-3-13-33-23-12-11-21(15-24(23)32-2)25(29)28-27-16-19-5-4-6-22(14-19)34-17-18-7-9-20(10-8-18)26(30)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+
InChIKeyCVJHXTOSEFSGQZ-JVWAILMASA-N
XLogP4.53
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.53
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'}

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Related Compounds

4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624
4-ethoxy-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126315816
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329870
2-[3-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126329068
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126325017
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343654
N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126321572
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320468
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126307230) is 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1OC.
What is the InChIKey of 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is CVJHXTOSEFSGQZ-JVWAILMASA-N. The full InChI is InChI=1S/C26H26N2O6/c1-3-13-33-23-12-11-21(15-24(23)32-2)25(29)28-27-16-19-5-4-6-22(14-19)34-17-18-7-9-20(10-8-18)26(30)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+.
What are the key properties of 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126307230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).