2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid

C18H16N4O4 — CID 6795285

IUPAC2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
SMILESCOc1ccc(C=NNc2nncc3ccccc23)c(C(=O)O)c1OC
InChIInChI=1S/C18H16N4O4/c1-25-14-8-7-12(15(18(23)24)16(14)26-2)10-20-22-17-13-6-4-3-5-11(13)9-19-21-17/h3-10H,1-2H3,(H,21,22)(H,23,24)
InChIKeyGJMQTRVQCPXRAW-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.79
Rot. Bonds6

About 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid

2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid (PubChem CID 6795285) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
PubChem CID6795285
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
SMILESCOc1ccc(C=NNc2nncc3ccccc23)c(C(=O)O)c1OC
InChIInChI=1S/C18H16N4O4/c1-25-14-8-7-12(15(18(23)24)16(14)26-2)10-20-22-17-13-6-4-3-5-11(13)9-19-21-17/h3-10H,1-2H3,(H,21,22)(H,23,24)
InChIKeyGJMQTRVQCPXRAW-UHFFFAOYSA-N
XLogP2.79
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.79
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'}

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Related Compounds

2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
2-methoxy-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193
5-[(phthalazin-1-ylhydrazinylidene)methyl]benzene-1,2,4-triol
CID 140599283
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
CID 54724959
2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
CID 135939746
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6413560
2,3-dimethoxy-6-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzoic acid
CID 8972027
6-[(Z)-(benzhydrylidenehydrazinylidene)methyl]-2,3-dimethoxybenzoic acid
CID 8973020
N-[(2-diphenylphosphanylphenyl)methylideneamino]phthalazin-1-amine
CID 71820462

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid (CID 6795285) is 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid is COc1ccc(C=NNc2nncc3ccccc23)c(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid?
The InChIKey is GJMQTRVQCPXRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-25-14-8-7-12(15(18(23)24)16(14)26-2)10-20-22-17-13-6-4-3-5-11(13)9-19-21-17/h3-10H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid?
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6795285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).