2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one

C26H31FO — CID 143563074

IUPAC2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one
SMILESC=C1c2c(C)c(C)c(C)c(F)c2C(=C)C1C1(CC)C(=C)CC(=O)C(CC)C1=C
InChIInChI=1S/C26H31FO/c1-10-20-19(9)26(11-2,13(3)12-21(20)28)24-17(7)22-15(5)14(4)16(6)25(27)23(22)18(24)8/h20,24H,3,7-12H2,1-2,4-6H3
InChIKeyJNESXRJBMFNXTB-UHFFFAOYSA-N
MW378.53 g/mol
LogP6.91
Rot. Bonds3

About 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one

2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one (PubChem CID 143563074) has the molecular formula C26H31FO and a molecular weight of 378.53 g/mol. Its IUPAC name is 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one.

Molecular Properties

Compound Name2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one
PubChem CID143563074
Molecular FormulaC26H31FO
Molecular Weight378.53 g/mol
Exact Mass378.24
IUPAC Name2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one
SMILESC=C1c2c(C)c(C)c(C)c(F)c2C(=C)C1C1(CC)C(=C)CC(=O)C(CC)C1=C
InChIInChI=1S/C26H31FO/c1-10-20-19(9)26(11-2,13(3)12-21(20)28)24-17(7)22-15(5)14(4)16(6)25(27)23(22)18(24)8/h20,24H,3,7-12H2,1-2,4-6H3
InChIKeyJNESXRJBMFNXTB-UHFFFAOYSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phantolide
CID 47167
Traseolide
CID 50256
Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
CID 91696
3-Deoxyestrone
CID 5882
Matridin-15-one, 11,12,13,14-tetrahydro-
CID 201728
Ethanone, 1-(2,3,5,6,7,8-hexahydro-1,1-dimethyl-1H-benz[f]inden-4-yl)-
CID 81821
4-Fluoroestra-1,3,5-(10)-trien-17-one
CID 13371413
(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 18346576
(8xi,9xi,13xi,14xi)-Estra-1,3,5(10)-trien-17-one
CID 4594375
1-(2,3-Dihydro-1,3,3,6-tetramethyl-1-(1-methylethyl)-1H-inden-5-yl)ethanone
CID 5463809
1-(4,6-Diisopropyl-1,1-dimethyl-5-indanyl)-1-propanone
CID 3014517
Tripropindan
CID 13180151

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one?
The IUPAC name of 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one (CID 143563074) is 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one.
What is the SMILES notation for 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one?
The canonical SMILES for 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one is C=C1c2c(C)c(C)c(C)c(F)c2C(=C)C1C1(CC)C(=C)CC(=O)C(CC)C1=C.
What is the InChIKey of 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one?
The InChIKey is JNESXRJBMFNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO/c1-10-20-19(9)26(11-2,13(3)12-21(20)28)24-17(7)22-15(5)14(4)16(6)25(27)23(22)18(24)8/h20,24H,3,7-12H2,1-2,4-6H3.
What are the key properties of 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one?
2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one has a molecular weight of 378.53 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one is sourced from PubChem (CID 143563074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).