5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid

C18H12O6 — CID 10336351

IUPAC5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OC(C(=O)O)O3)oc2ccccc2c1=O
InChIInChI=1S/C18H12O6/c1-9-15(19)11-4-2-3-5-12(11)22-16(9)10-6-7-13-14(8-10)24-18(23-13)17(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyWDEFSLHQSIBSOX-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds2

About 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid

5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid (PubChem CID 10336351) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
PubChem CID10336351
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OC(C(=O)O)O3)oc2ccccc2c1=O
InChIInChI=1S/C18H12O6/c1-9-15(19)11-4-2-3-5-12(11)22-16(9)10-6-7-13-14(8-10)24-18(23-13)17(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyWDEFSLHQSIBSOX-UHFFFAOYSA-N
XLogP2.95
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 10349999
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
methanesulfonic acid;3-methyl-2-phenylchromen-4-one
CID 172814371
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 138612850
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
magnesium 2-(3,4-dimethylphenyl)-3-hydroxychromen-4-one
CID 19939019
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride
CID 23622392
3-methyl-2-naphthalen-2-yl-1-benzofuran
CID 54024232
6-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one
CID 27708
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401544

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid (CID 10336351) is 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid is Cc1c(-c2ccc3c(c2)OC(C(=O)O)O3)oc2ccccc2c1=O.
What is the InChIKey of 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is WDEFSLHQSIBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-9-15(19)11-4-2-3-5-12(11)22-16(9)10-6-7-13-14(8-10)24-18(23-13)17(20)21/h2-8,18H,1H3,(H,20,21).
What are the key properties of 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid?
5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 10336351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).