2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one

C19H19FO3 — CID 135211468

IUPAC2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one
SMILESCOC1=CC2=C(CC1)C(=O)C1=C(OC3C=CC(F)=CC13)C2(C)C
InChIInChI=1S/C19H19FO3/c1-19(2)14-9-11(22-3)5-6-12(14)17(21)16-13-8-10(20)4-7-15(13)23-18(16)19/h4,7-9,13,15H,5-6H2,1-3H3
InChIKeyKNKNPKAWVDKTJB-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.91
Rot. Bonds1

About 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one

2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one (PubChem CID 135211468) has the molecular formula C19H19FO3 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one
PubChem CID135211468
Molecular FormulaC19H19FO3
Molecular Weight314.36 g/mol
Exact Mass314.13
IUPAC Name2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one
SMILESCOC1=CC2=C(CC1)C(=O)C1=C(OC3C=CC(F)=CC13)C2(C)C
InChIInChI=1S/C19H19FO3/c1-19(2)14-9-11(22-3)5-6-12(14)17(21)16-13-8-10(20)4-7-15(13)23-18(16)19/h4,7-9,13,15H,5-6H2,1-3H3
InChIKeyKNKNPKAWVDKTJB-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one (CID 135211468) is 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one is COC1=CC2=C(CC1)C(=O)C1=C(OC3C=CC(F)=CC13)C2(C)C.
What is the InChIKey of 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is KNKNPKAWVDKTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3/c1-19(2)14-9-11(22-3)5-6-12(14)17(21)16-13-8-10(20)4-7-15(13)23-18(16)19/h4,7-9,13,15H,5-6H2,1-3H3.
What are the key properties of 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one?
2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 314.36 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 135211468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).