2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid

C21H18N2O6 — CID 137295551

IUPAC2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCOc1ccccc1/N=C1\C(=O)C=C(Nc2ccccc2OC)C(O)=C1C(=O)O
InChIInChI=1S/C21H18N2O6/c1-28-16-9-5-3-7-12(16)22-14-11-15(24)19(18(20(14)25)21(26)27)23-13-8-4-6-10-17(13)29-2/h3-11,22,25H,1-2H3,(H,26,27)/b23-19+
InChIKeyBWMZPOWSJDRTOW-FCDQGJHFSA-N
MW394.38 g/mol
LogP3.25
Rot. Bonds6

About 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid

2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 137295551) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID137295551
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCOc1ccccc1/N=C1\C(=O)C=C(Nc2ccccc2OC)C(O)=C1C(=O)O
InChIInChI=1S/C21H18N2O6/c1-28-16-9-5-3-7-12(16)22-14-11-15(24)19(18(20(14)25)21(26)27)23-13-8-4-6-10-17(13)29-2/h3-11,22,25H,1-2H3,(H,26,27)/b23-19+
InChIKeyBWMZPOWSJDRTOW-FCDQGJHFSA-N
XLogP3.25
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 137295551) is 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid is COc1ccccc1/N=C1\C(=O)C=C(Nc2ccccc2OC)C(O)=C1C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BWMZPOWSJDRTOW-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-16-9-5-3-7-12(16)22-14-11-15(24)19(18(20(14)25)21(26)27)23-13-8-4-6-10-17(13)29-2/h3-11,22,25H,1-2H3,(H,26,27)/b23-19+.
What are the key properties of 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-methoxyanilino)-6-(2-methoxyphenyl)imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 137295551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).