4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H23ClN2O7 — CID 126323005

IUPAC4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23ClN2O7/c1-32-20-9-8-18(12-21(20)33-2)24(29)28-27-13-16-10-19(26)23(22(11-16)34-3)35-14-15-4-6-17(7-5-15)25(30)31/h4-13H,14H2,1-3H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyRHGDHMLIDOVNIJ-UVHMKAGCSA-N
MW498.92 g/mol
LogP4.41
Rot. Bonds10

About 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126323005) has the molecular formula C25H23ClN2O7 and a molecular weight of 498.92 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126323005
Molecular FormulaC25H23ClN2O7
Molecular Weight498.92 g/mol
Exact Mass498.12
IUPAC Name4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23ClN2O7/c1-32-20-9-8-18(12-21(20)33-2)24(29)28-27-13-16-10-19(26)23(22(11-16)34-3)35-14-15-4-6-17(7-5-15)25(30)31/h4-13H,14H2,1-3H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyRHGDHMLIDOVNIJ-UVHMKAGCSA-N
XLogP4.41
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338900
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318209

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126323005) is 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1OC.
What is the InChIKey of 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is RHGDHMLIDOVNIJ-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H23ClN2O7/c1-32-20-9-8-18(12-21(20)33-2)24(29)28-27-13-16-10-19(26)23(22(11-16)34-3)35-14-15-4-6-17(7-5-15)25(30)31/h4-13H,14H2,1-3H3,(H,28,29)(H,30,31)/b27-13+.
What are the key properties of 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 498.92 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126323005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).