6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one

C12H10F2O3 — CID 130353462

IUPAC6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
SMILESCC(C)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3
InChIKeyBNSQOVUOPNWAMS-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.90
Rot. Bonds1

About 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one

6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one (PubChem CID 130353462) has the molecular formula C12H10F2O3 and a molecular weight of 240.20 g/mol. Its IUPAC name is 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
PubChem CID130353462
Molecular FormulaC12H10F2O3
Molecular Weight240.20 g/mol
Exact Mass240.06
IUPAC Name6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
SMILESCC(C)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3
InChIKeyBNSQOVUOPNWAMS-UHFFFAOYSA-N
XLogP2.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate
CID 160825064
(2,5-dioxopyrrolidin-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
CID 56927770
8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate
CID 168735089
6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide
CID 118289672
6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 123155556
2,3,6-trifluoro-5-propan-2-ylphenol
CID 58359018
7-ethyl-3-propan-2-ylchromen-2-one
CID 176948949
4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one
CID 143309874
4-fluoro-2-methyl-6-propan-2-yl-1,3-benzoxazol-5-ol
CID 170652270
3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
CID 121307847
3-amino-8-propan-2-ylchromen-2-one
CID 59144751
2-hydroxy-3-[4-hydroxy-2-oxo-6,8-di(propan-2-yl)chromen-3-yl]-6,8-di(propan-2-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 54705263

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The IUPAC name of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one (CID 130353462) is 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one.
What is the SMILES notation for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The canonical SMILES for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one is CC(C)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The InChIKey is BNSQOVUOPNWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3.
What are the key properties of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one has a molecular weight of 240.20 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one is sourced from PubChem (CID 130353462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).