2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

C21H14O7 — CID 125427913

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14O7/c22-17(23)10-13-18-20(12-3-1-2-4-14(12)27-21(18)24)28-19(13)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyNFCQICWYUWHRDU-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.60
Rot. Bonds3

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (PubChem CID 125427913) has the molecular formula C21H14O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
PubChem CID125427913
Molecular FormulaC21H14O7
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14O7/c22-17(23)10-13-18-20(12-3-1-2-4-14(12)27-21(18)24)28-19(13)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyNFCQICWYUWHRDU-UHFFFAOYSA-N
XLogP3.60
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 135638657
2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125428588
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
CID 127252711
[2-(1,3-benzodioxol-5-yl)-1-benzofuran-3-yl]methanol
CID 11380149
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
CID 54679774
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
N-[2-(4-bromophenyl)-4-oxofuro[3,2-c]chromen-3-yl]benzamide
CID 135024757
3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
CID 13349163
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (CID 125427913) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c(=O)oc1ccccc12.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The InChIKey is NFCQICWYUWHRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O7/c22-17(23)10-13-18-20(12-3-1-2-4-14(12)27-21(18)24)28-19(13)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8,10H2,(H,22,23).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid has a molecular weight of 378.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is sourced from PubChem (CID 125427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).