7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C19H15FO4 — CID 54690017

IUPAC7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccc(F)cc2oc1=O
InChIInChI=1S/C19H15FO4/c1-11(21)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(20)10-16(14)24-19(17)23/h2-8,10,15,22H,9H2,1H3
InChIKeyVHWWUPZLRFLYBX-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.75
Rot. Bonds4

About 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 54690017) has the molecular formula C19H15FO4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Name7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID54690017
Molecular FormulaC19H15FO4
Molecular Weight326.32 g/mol
Exact Mass326.10
IUPAC Name7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccc(F)cc2oc1=O
InChIInChI=1S/C19H15FO4/c1-11(21)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(20)10-16(14)24-19(17)23/h2-8,10,15,22H,9H2,1H3
InChIKeyVHWWUPZLRFLYBX-UHFFFAOYSA-N
XLogP3.75
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
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
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
4-hydroxy-3-(3-oxo-1-phenylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 123209962
5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
CID 54370756
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 54690017) is 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccc(F)cc2oc1=O.
What is the InChIKey of 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is VHWWUPZLRFLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO4/c1-11(21)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(20)10-16(14)24-19(17)23/h2-8,10,15,22H,9H2,1H3.
What are the key properties of 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 326.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 54690017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).