2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene

C27H34F2O — CID 70264407

IUPAC2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
SMILESC=CCc1ccc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cc1
InChIInChI=1S/C27H34F2O/c1-4-6-10-20-30-21(3)12-8-7-9-13-24-18-19-25(27(29)26(24)28)23-16-14-22(11-5-2)15-17-23/h5,9,13-19,21H,2,4,6-8,10-12,20H2,1,3H3
InChIKeyZVTJOAUWNOAYHQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP8.14
Rot. Bonds13

About 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene

2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene (PubChem CID 70264407) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
PubChem CID70264407
Molecular FormulaC27H34F2O
Molecular Weight412.56 g/mol
Exact Mass412.26
IUPAC Name2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
SMILESC=CCc1ccc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cc1
InChIInChI=1S/C27H34F2O/c1-4-6-10-20-30-21(3)12-8-7-9-13-24-18-19-25(27(29)26(24)28)23-16-14-22(11-5-2)15-17-23/h5,9,13-19,21H,2,4,6-8,10-12,20H2,1,3H3
InChIKeyZVTJOAUWNOAYHQ-UHFFFAOYSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene 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-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
2,3-difluoro-4-[4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70262779
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70260854
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene (CID 70264407) is 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene is C=CCc1ccc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene?
The InChIKey is ZVTJOAUWNOAYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O/c1-4-6-10-20-30-21(3)12-8-7-9-13-24-18-19-25(27(29)26(24)28)23-16-14-22(11-5-2)15-17-23/h5,9,13-19,21H,2,4,6-8,10-12,20H2,1,3H3.
What are the key properties of 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene?
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene has a molecular weight of 412.56 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene is sourced from PubChem (CID 70264407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).