5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one

C24H33FO3 — CID 85435461

IUPAC5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one
SMILESCCC(=C(F)C=CC(C)=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H33FO3/c1-8-17(21(25)10-9-16(2)26)18-13-19-20(14-22(18)28-15-27-7)24(5,6)12-11-23(19,3)4/h9-10,13-14H,8,11-12,15H2,1-7H3
InChIKeyBFNAPSZYDZWHQJ-UHFFFAOYSA-N
MW388.52 g/mol
LogP6.25
Rot. Bonds7

About 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one

5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one (PubChem CID 85435461) has the molecular formula C24H33FO3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one.

Molecular Properties

Compound Name5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one
PubChem CID85435461
Molecular FormulaC24H33FO3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one
SMILESCCC(=C(F)C=CC(C)=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H33FO3/c1-8-17(21(25)10-9-16(2)26)18-13-19-20(14-22(18)28-15-27-7)24(5,6)12-11-23(19,3)4/h9-10,13-14H,8,11-12,15H2,1-7H3
InChIKeyBFNAPSZYDZWHQJ-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one?
The IUPAC name of 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one (CID 85435461) is 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one.
What is the SMILES notation for 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one?
The canonical SMILES for 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one is CCC(=C(F)C=CC(C)=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one?
The InChIKey is BFNAPSZYDZWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3/c1-8-17(21(25)10-9-16(2)26)18-13-19-20(14-22(18)28-15-27-7)24(5,6)12-11-23(19,3)4/h9-10,13-14H,8,11-12,15H2,1-7H3.
What are the key properties of 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one?
5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one has a molecular weight of 388.52 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one is sourced from PubChem (CID 85435461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).