2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane

C27H36F2O — CID 145339826

IUPAC2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)CCc1ccc(OCCC)c(F)c1F)CC.CC
InChIInChI=1S/C25H30F2O.C2H6/c1-7-17-28-23-16-15-22(24(26)25(23)27)14-11-19(4)10-13-21(6)20(5)12-9-18(3)8-2;1-2/h9-10,12-13,15-16H,3-8,11,14,17H2,1-2H3;1-2H3/b12-9-,13-10-;
InChIKeyFUDLBPPLTQLVQB-XZDUNISVSA-N
MW414.58 g/mol
LogP8.46
Rot. Bonds12

About 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane

2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane (PubChem CID 145339826) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane.

Molecular Properties

Compound Name2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
PubChem CID145339826
Molecular FormulaC27H36F2O
Molecular Weight414.58 g/mol
Exact Mass414.27
IUPAC Name2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)CCc1ccc(OCCC)c(F)c1F)CC.CC
InChIInChI=1S/C25H30F2O.C2H6/c1-7-17-28-23-16-15-22(24(26)25(23)27)14-11-19(4)10-13-21(6)20(5)12-9-18(3)8-2;1-2/h9-10,12-13,15-16H,3-8,11,14,17H2,1-2H3;1-2H3/b12-9-,13-10-;
InChIKeyFUDLBPPLTQLVQB-XZDUNISVSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene
CID 145339827
1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 145339846
1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene
CID 145339808
4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol
CID 143875123
1-[2,3-difluoro-4-(2-methoxyethyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 90128779
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
1-ethenyl-4-[(4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorobenzene
CID 143875063
1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene
CID 138534906
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine
CID 143908883
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane?
The IUPAC name of 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane (CID 145339826) is 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane.
What is the SMILES notation for 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane?
The canonical SMILES for 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane is C=C(/C=C\C(=C)C(=C)/C=C\C(=C)CCc1ccc(OCCC)c(F)c1F)CC.CC.
What is the InChIKey of 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane?
The InChIKey is FUDLBPPLTQLVQB-XZDUNISVSA-N. The full InChI is InChI=1S/C25H30F2O.C2H6/c1-7-17-28-23-16-15-22(24(26)25(23)27)14-11-19(4)10-13-21(6)20(5)12-9-18(3)8-2;1-2/h9-10,12-13,15-16H,3-8,11,14,17H2,1-2H3;1-2H3/b12-9-,13-10-;.
What are the key properties of 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane?
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane has a molecular weight of 414.58 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane is sourced from PubChem (CID 145339826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).