4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid

C18H15NO7 — CID 136505071

IUPAC4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid
SMILESCC1C(O)=C(c2onc(C(=O)O)c2-c2ccc3c(c2)OCO3)C=CC1O
InChIInChI=1S/C18H15NO7/c1-8-11(20)4-3-10(16(8)21)17-14(15(18(22)23)19-26-17)9-2-5-12-13(6-9)25-7-24-12/h2-6,8,11,20-21H,7H2,1H3,(H,22,23)
InChIKeyVUTJHCPLQZWCPP-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.60
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136505071) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID136505071
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid
SMILESCC1C(O)=C(c2onc(C(=O)O)c2-c2ccc3c(c2)OCO3)C=CC1O
InChIInChI=1S/C18H15NO7/c1-8-11(20)4-3-10(16(8)21)17-14(15(18(22)23)19-26-17)9-2-5-12-13(6-9)25-7-24-12/h2-6,8,11,20-21H,7H2,1H3,(H,22,23)
InChIKeyVUTJHCPLQZWCPP-UHFFFAOYSA-N
XLogP2.60
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
CID 168989734
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 103199844
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
3-(1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxamide
CID 3146119
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid (CID 136505071) is 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid is CC1C(O)=C(c2onc(C(=O)O)c2-c2ccc3c(c2)OCO3)C=CC1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is VUTJHCPLQZWCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c1-8-11(20)4-3-10(16(8)21)17-14(15(18(22)23)19-26-17)9-2-5-12-13(6-9)25-7-24-12/h2-6,8,11,20-21H,7H2,1H3,(H,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136505071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).