4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid

C16H15ClN2O4 — CID 84901065

IUPAC4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(C=NNc2ccc(C(=O)O)cc2)cc(Cl)c1OC
InChIInChI=1S/C16H15ClN2O4/c1-22-14-8-10(7-13(17)15(14)23-2)9-18-19-12-5-3-11(4-6-12)16(20)21/h3-9,19H,1-2H3,(H,20,21)
InChIKeyIDGMKFJOGYBIGT-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.50
Rot. Bonds6

About 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid

4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 84901065) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID84901065
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(C=NNc2ccc(C(=O)O)cc2)cc(Cl)c1OC
InChIInChI=1S/C16H15ClN2O4/c1-22-14-8-10(7-13(17)15(14)23-2)9-18-19-12-5-3-11(4-6-12)16(20)21/h3-9,19H,1-2H3,(H,20,21)
InChIKeyIDGMKFJOGYBIGT-UHFFFAOYSA-N
XLogP3.50
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.50
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'}

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Related Compounds

4-[(2Z)-2-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9013031
2-chloro-5-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7323628
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
4-[(2E)-2-[(3-chloro-5-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 59021908
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 84901065) is 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid is COc1cc(C=NNc2ccc(C(=O)O)cc2)cc(Cl)c1OC.
What is the InChIKey of 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is IDGMKFJOGYBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-22-14-8-10(7-13(17)15(14)23-2)9-18-19-12-5-3-11(4-6-12)16(20)21/h3-9,19H,1-2H3,(H,20,21).
What are the key properties of 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 84901065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).