4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one

C18H12O6 — CID 54748924

IUPAC4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(C3OC(=O)c4ccccc43)c(O)c2c1
InChIInChI=1S/C18H12O6/c1-22-9-6-7-13-12(8-9)15(19)14(18(21)23-13)16-10-4-2-3-5-11(10)17(20)24-16/h2-8,16,19H,1H3
InChIKeyUPBVUPFVZMNJCU-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.77
Rot. Bonds2

About 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one

4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one (PubChem CID 54748924) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
PubChem CID54748924
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(C3OC(=O)c4ccccc43)c(O)c2c1
InChIInChI=1S/C18H12O6/c1-22-9-6-7-13-12(8-9)15(19)14(18(21)23-13)16-10-4-2-3-5-11(10)17(20)24-16/h2-8,16,19H,1H3
InChIKeyUPBVUPFVZMNJCU-UHFFFAOYSA-N
XLogP2.77
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.77
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

6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
CID 134839317
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
2-ethoxy-3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-8-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781506
6-hydroxy-1-(3-methoxyphenyl)-5-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrimidine-2,4-dione
CID 2293398
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886
3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one
CID 71813885
3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one
CID 54732039
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
1-hydroxy-8-methoxy-3-phenylbenzo[c]chromen-6-one
CID 57325894
6-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676288

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The IUPAC name of 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one (CID 54748924) is 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one is COc1ccc2oc(=O)c(C3OC(=O)c4ccccc43)c(O)c2c1.
What is the InChIKey of 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The InChIKey is UPBVUPFVZMNJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-22-9-6-7-13-12(8-9)15(19)14(18(21)23-13)16-10-4-2-3-5-11(10)17(20)24-16/h2-8,16,19H,1H3.
What are the key properties of 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one has a molecular weight of 324.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one is sourced from PubChem (CID 54748924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).