2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid

C22H20O7 — CID 23760883

IUPAC2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
SMILESCc1oc2cc(OCC(=O)O)c(C(C)C)cc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20O7/c1-11(2)14-7-15-18(8-17(14)26-9-20(23)24)29-12(3)21(22(15)25)13-4-5-16-19(6-13)28-10-27-16/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyQSCGWOKUXQXSKE-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.08
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid

2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid (PubChem CID 23760883) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
PubChem CID23760883
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
SMILESCc1oc2cc(OCC(=O)O)c(C(C)C)cc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20O7/c1-11(2)14-7-15-18(8-17(14)26-9-20(23)24)29-12(3)21(22(15)25)13-4-5-16-19(6-13)28-10-27-16/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyQSCGWOKUXQXSKE-UHFFFAOYSA-N
XLogP4.08
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid (CID 23760883) is 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid is Cc1oc2cc(OCC(=O)O)c(C(C)C)cc2c(=O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid?
The InChIKey is QSCGWOKUXQXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-11(2)14-7-15-18(8-17(14)26-9-20(23)24)29-12(3)21(22(15)25)13-4-5-16-19(6-13)28-10-27-16/h4-8,11H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid?
2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid has a molecular weight of 396.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid is sourced from PubChem (CID 23760883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).