2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid

C16H13Cl3N2O4 — CID 8972027

IUPAC2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1OC
InChIInChI=1S/C16H13Cl3N2O4/c1-24-12-4-3-8(13(16(22)23)15(12)25-2)7-20-21-14-10(18)5-9(17)6-11(14)19/h3-7,21H,1-2H3,(H,22,23)
InChIKeyBPHAETLUIGKLCH-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.81
Rot. Bonds6

About 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid

2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 8972027) has the molecular formula C16H13Cl3N2O4 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid
PubChem CID8972027
Molecular FormulaC16H13Cl3N2O4
Molecular Weight403.65 g/mol
Exact Mass401.99
IUPAC Name2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1OC
InChIInChI=1S/C16H13Cl3N2O4/c1-24-12-4-3-8(13(16(22)23)15(12)25-2)7-20-21-14-10(18)5-9(17)6-11(14)19/h3-7,21H,1-2H3,(H,22,23)
InChIKeyBPHAETLUIGKLCH-UHFFFAOYSA-N
XLogP4.81
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.81
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

2-methoxy-6-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853943
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285
2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54717649
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
6-[(dodecanoylhydrazinylidene)methyl]-2,3-dimethoxybenzoic acid
CID 4639552
6-[(Z)-(benzhydrylidenehydrazinylidene)methyl]-2,3-dimethoxybenzoic acid
CID 8973020
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
CID 54724959
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
6-[(E)-[[4-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 86809619

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid (CID 8972027) is 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid is COc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is BPHAETLUIGKLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4/c1-24-12-4-3-8(13(16(22)23)15(12)25-2)7-20-21-14-10(18)5-9(17)6-11(14)19/h3-7,21H,1-2H3,(H,22,23).
What are the key properties of 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid?
2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 403.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 8972027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).