2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one

C19H19FO — CID 123687405

IUPAC2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one
SMILESCc1cccc2c1C(=O)C(=CCCC1=CCC(F)C=C1)C2
InChIInChI=1S/C19H19FO/c1-13-4-2-6-15-12-16(19(21)18(13)15)7-3-5-14-8-10-17(20)11-9-14/h2,4,6-10,17H,3,5,11-12H2,1H3
InChIKeyCCITUKNQVCCUPZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.66
Rot. Bonds3

About 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one

2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one (PubChem CID 123687405) has the molecular formula C19H19FO and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one.

Molecular Properties

Compound Name2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one
PubChem CID123687405
Molecular FormulaC19H19FO
Molecular Weight282.36 g/mol
Exact Mass282.14
IUPAC Name2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one
SMILESCc1cccc2c1C(=O)C(=CCCC1=CCC(F)C=C1)C2
InChIInChI=1S/C19H19FO/c1-13-4-2-6-15-12-16(19(21)18(13)15)7-3-5-14-8-10-17(20)11-9-14/h2,4,6-10,17H,3,5,11-12H2,1H3
InChIKeyCCITUKNQVCCUPZ-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-9H-fluorene
CID 14389533
4-fluoro-5-methyl-9H-fluorene
CID 23235354
2-propylidene-3H-inden-1-one
CID 131043443
1-amino-8-methyl-4H-isoquinolin-3-one
CID 58429704
1,2-diethyl-4-(4-fluorocyclohexa-1,5-dien-1-yl)benzene
CID 71001607
(8R,10R)-8,10-difluoro-3,15-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
CID 10978594
2-(1-hydroxyethyl)-7-methyl-2,3-dihydroinden-1-one
CID 90078917
2-(2,7-dimethyl-3H-inden-1-yl)acetic acid
CID 175914282
1-(2,6-dimethylphenyl)-3-propylidenepyrrolidine-2,5-dione
CID 4898136
7-methyl-2-pent-4-yn-2-yl-2,3-dihydroinden-1-one
CID 58481952
1-bromo-2-(2-bromo-6-methylphenyl)-3-methylbenzene
CID 14113190
5-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carbaldehyde
CID 105428926

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one?
The IUPAC name of 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one (CID 123687405) is 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one.
What is the SMILES notation for 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one?
The canonical SMILES for 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one is Cc1cccc2c1C(=O)C(=CCCC1=CCC(F)C=C1)C2.
What is the InChIKey of 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one?
The InChIKey is CCITUKNQVCCUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO/c1-13-4-2-6-15-12-16(19(21)18(13)15)7-3-5-14-8-10-17(20)11-9-14/h2,4,6-10,17H,3,5,11-12H2,1H3.
What are the key properties of 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one?
2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one has a molecular weight of 282.36 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorocyclohexa-1,5-dien-1-yl)propylidene]-7-methyl-3H-inden-1-one is sourced from PubChem (CID 123687405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).