1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene

C21H27F3O — CID 143875246

IUPAC1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C)cc1F
InChIInChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)16(5)9-7-15(4)12-25-19-10-8-14(3)11-18(19)22/h8,10-11,15-16H,1,6-7,9,12H2,2-5H3/b21-20-
InChIKeyDKQPJBGCBQKQJA-MRCUWXFGSA-N
MW352.44 g/mol
LogP6.85
Rot. Bonds9

About 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene

1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene (PubChem CID 143875246) has the molecular formula C21H27F3O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene
PubChem CID143875246
Molecular FormulaC21H27F3O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C)cc1F
InChIInChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)16(5)9-7-15(4)12-25-19-10-8-14(3)11-18(19)22/h8,10-11,15-16H,1,6-7,9,12H2,2-5H3/b21-20-
InChIKeyDKQPJBGCBQKQJA-MRCUWXFGSA-N
XLogP6.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene (CID 143875246) is 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene is C=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C)cc1F.
What is the InChIKey of 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene?
The InChIKey is DKQPJBGCBQKQJA-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)16(5)9-7-15(4)12-25-19-10-8-14(3)11-18(19)22/h8,10-11,15-16H,1,6-7,9,12H2,2-5H3/b21-20-.
What are the key properties of 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene?
1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene has a molecular weight of 352.44 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-7,8-difluoro-2,5,9-trimethyl-6-methylidenedeca-7,9-dienoxy]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 143875246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).