2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

C21H14O6 — CID 135638657

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)CCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14O6/c22-17(23)10-14-18-20(13-3-1-2-4-16(13)26-21(18)24)27-19(14)12-5-6-15-11(9-12)7-8-25-15/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyMRTCRACTMYSKQF-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.77
Rot. Bonds3

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (PubChem CID 135638657) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
PubChem CID135638657
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)CCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14O6/c22-17(23)10-14-18-20(13-3-1-2-4-16(13)26-21(18)24)27-19(14)12-5-6-15-11(9-12)7-8-25-15/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyMRTCRACTMYSKQF-UHFFFAOYSA-N
XLogP3.77
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (CID 135638657) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc3c(c2)CCO3)oc2c1c(=O)oc1ccccc12.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The InChIKey is MRTCRACTMYSKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-17(23)10-14-18-20(13-3-1-2-4-16(13)26-21(18)24)27-19(14)12-5-6-15-11(9-12)7-8-25-15/h1-6,9H,7-8,10H2,(H,22,23).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid has a molecular weight of 362.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is sourced from PubChem (CID 135638657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).