2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

C21H14O8 — CID 125428588

IUPAC2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESCOC(=O)c1cc(-c2oc3c(c2CC(=O)O)c(=O)oc2ccccc23)ccc1O
InChIInChI=1S/C21H14O8/c1-27-20(25)12-8-10(6-7-14(12)22)18-13(9-16(23)24)17-19(29-18)11-4-2-3-5-15(11)28-21(17)26/h2-8,22H,9H2,1H3,(H,23,24)
InChIKeyPURFCKMWGMBCNJ-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.33
Rot. Bonds4

About 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid

2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (PubChem CID 125428588) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
PubChem CID125428588
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
SMILESCOC(=O)c1cc(-c2oc3c(c2CC(=O)O)c(=O)oc2ccccc23)ccc1O
InChIInChI=1S/C21H14O8/c1-27-20(25)12-8-10(6-7-14(12)22)18-13(9-16(23)24)17-19(29-18)11-4-2-3-5-15(11)28-21(17)26/h2-8,22H,9H2,1H3,(H,23,24)
InChIKeyPURFCKMWGMBCNJ-UHFFFAOYSA-N
XLogP3.33
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125427913
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 135638657
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946
methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039954
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
2-[2-(6-methoxynaphthalen-2-yl)-4-oxo-5H-furo[3,2-c]quinolin-3-yl]acetic acid
CID 146048783
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061
N-[2-(4-bromophenyl)-4-oxofuro[3,2-c]chromen-3-yl]benzamide
CID 135024757
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide
CID 171038274
2-[5-hydroxy-3-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
CID 135638908

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid (CID 125428588) is 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is COC(=O)c1cc(-c2oc3c(c2CC(=O)O)c(=O)oc2ccccc23)ccc1O.
What is the InChIKey of 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
The InChIKey is PURFCKMWGMBCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O8/c1-27-20(25)12-8-10(6-7-14(12)22)18-13(9-16(23)24)17-19(29-18)11-4-2-3-5-15(11)28-21(17)26/h2-8,22H,9H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid?
2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid has a molecular weight of 394.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid is sourced from PubChem (CID 125428588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).