4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol

C21H26F4O3 — CID 143875320

IUPAC4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(O)c(F)c1F
InChIInChI=1S/C21H26F4O3/c1-6-27-15(5)19(23)18(22)14(4)13(3)8-7-12(2)11-28-17-10-9-16(26)20(24)21(17)25/h9-10,12-13,26H,4-8,11H2,1-3H3/b19-18-
InChIKeyJFTYWYIRQIQXRN-HNENSFHCSA-N
MW402.43 g/mol
LogP6.36
Rot. Bonds11

About 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol

4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol (PubChem CID 143875320) has the molecular formula C21H26F4O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol
PubChem CID143875320
Molecular FormulaC21H26F4O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(O)c(F)c1F
InChIInChI=1S/C21H26F4O3/c1-6-27-15(5)19(23)18(22)14(4)13(3)8-7-12(2)11-28-17-10-9-16(26)20(24)21(17)25/h9-10,12-13,26H,4-8,11H2,1-3H3/b19-18-
InChIKeyJFTYWYIRQIQXRN-HNENSFHCSA-N
XLogP6.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol 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 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol?
The IUPAC name of 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol (CID 143875320) is 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol.
What is the SMILES notation for 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol?
The canonical SMILES for 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol is C=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(O)c(F)c1F.
What is the InChIKey of 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol?
The InChIKey is JFTYWYIRQIQXRN-HNENSFHCSA-N. The full InChI is InChI=1S/C21H26F4O3/c1-6-27-15(5)19(23)18(22)14(4)13(3)8-7-12(2)11-28-17-10-9-16(26)20(24)21(17)25/h9-10,12-13,26H,4-8,11H2,1-3H3/b19-18-.
What are the key properties of 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol?
4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol has a molecular weight of 402.43 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol is sourced from PubChem (CID 143875320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).