2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid

C17H14O5 — CID 22679082

IUPAC2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc3c(cc2CC(=O)O)OCO3)cc1
InChIInChI=1S/C17H14O5/c1-10-2-4-11(5-3-10)17(20)13-8-15-14(21-9-22-15)6-12(13)7-16(18)19/h2-6,8H,7,9H2,1H3,(H,18,19)
InChIKeyKOWTWVMGANYAPI-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.58
Rot. Bonds4

About 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid

2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid (PubChem CID 22679082) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
PubChem CID22679082
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc3c(cc2CC(=O)O)OCO3)cc1
InChIInChI=1S/C17H14O5/c1-10-2-4-11(5-3-10)17(20)13-8-15-14(21-9-22-15)6-12(13)7-16(18)19/h2-6,8H,7,9H2,1H3,(H,18,19)
InChIKeyKOWTWVMGANYAPI-UHFFFAOYSA-N
XLogP2.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
furo[2,3-f][1,3]benzodioxol-6-yl-(4-methylphenyl)methanone
CID 60587967
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxol-5-yl]-(4-methoxyphenyl)methanone
CID 22679088
[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
CID 2138558
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]acetic acid
CID 21268723
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
CID 174985373
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium
CID 173098641
7-(3,4-dimethylbenzoyl)-5-[(4-methylphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 20864589

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid?
The IUPAC name of 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid (CID 22679082) is 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid?
The canonical SMILES for 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid is Cc1ccc(C(=O)c2cc3c(cc2CC(=O)O)OCO3)cc1.
What is the InChIKey of 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid?
The InChIKey is KOWTWVMGANYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-10-2-4-11(5-3-10)17(20)13-8-15-14(21-9-22-15)6-12(13)7-16(18)19/h2-6,8H,7,9H2,1H3,(H,18,19).
What are the key properties of 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid?
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid is sourced from PubChem (CID 22679082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).