3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one

C17H14O5 — CID 54689800

IUPAC3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
InChIKeyJFIXKFSJCQNGEK-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.20
Rot. Bonds4

About 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one

3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one (PubChem CID 54689800) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
PubChem CID54689800
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
InChIKeyJFIXKFSJCQNGEK-UHFFFAOYSA-N
XLogP3.20
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
CID 122365693
3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
CID 155540911
4-[1-(furan-2-yl)-3-oxobutyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
CID 57183797

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one (CID 54689800) is 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one is CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The InChIKey is JFIXKFSJCQNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3.
What are the key properties of 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one has a molecular weight of 298.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54689800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).