[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol

C29H31FO2 — CID 126620452

IUPAC[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol
SMILESC/C=C/CCc1ccc(-c2ccc(OC(O)c3ccc(CC/C=C/C)cc3F)cc2)cc1
InChIInChI=1S/C29H31FO2/c1-3-5-7-9-22-11-14-24(15-12-22)25-16-18-26(19-17-25)32-29(31)27-20-13-23(21-28(27)30)10-8-6-4-2/h3-6,11-21,29,31H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyLOQKROOLZKJJIN-GGWOSOGESA-N
MW430.56 g/mol
LogP7.58
Rot. Bonds10

About [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol

[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol (PubChem CID 126620452) has the molecular formula C29H31FO2 and a molecular weight of 430.56 g/mol. Its IUPAC name is [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol.

Molecular Properties

Compound Name[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol
PubChem CID126620452
Molecular FormulaC29H31FO2
Molecular Weight430.56 g/mol
Exact Mass430.23
IUPAC Name[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol
SMILESC/C=C/CCc1ccc(-c2ccc(OC(O)c3ccc(CC/C=C/C)cc3F)cc2)cc1
InChIInChI=1S/C29H31FO2/c1-3-5-7-9-22-11-14-24(15-12-22)25-16-18-26(19-17-25)32-29(31)27-20-13-23(21-28(27)30)10-8-6-4-2/h3-6,11-21,29,31H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyLOQKROOLZKJJIN-GGWOSOGESA-N
XLogP7.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol 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

1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
CID 54000160
1-pent-3-enyl-4-(4-pent-3-enylphenyl)benzene
CID 76695097
1-[(Z)-pent-3-enyl]-4-propan-2-yloxybenzene
CID 83932852
1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534
1-ethoxy-4-[(E)-pent-3-enyl]benzene
CID 22095339
2-fluoro-1-pent-3-enyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 76621394
2-(4-ethoxyphenyl)-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139861883
1-methoxy-4-[(E)-pent-3-enyl]benzene
CID 15169394
1-ethyl-2-fluoro-4-[(E)-pent-3-enyl]benzene
CID 89277560
2-fluoro-1-[(E)-pent-3-enyl]-4-[(E)-4-[4-[(E)-4-[4-[(E)-pent-3-enyl]phenyl]but-2-enyl]phenyl]but-2-enyl]benzene
CID 126610190

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol?
The IUPAC name of [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol (CID 126620452) is [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol.
What is the SMILES notation for [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol?
The canonical SMILES for [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol is C/C=C/CCc1ccc(-c2ccc(OC(O)c3ccc(CC/C=C/C)cc3F)cc2)cc1.
What is the InChIKey of [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol?
The InChIKey is LOQKROOLZKJJIN-GGWOSOGESA-N. The full InChI is InChI=1S/C29H31FO2/c1-3-5-7-9-22-11-14-24(15-12-22)25-16-18-26(19-17-25)32-29(31)27-20-13-23(21-28(27)30)10-8-6-4-2/h3-6,11-21,29,31H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol?
[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol has a molecular weight of 430.56 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol is sourced from PubChem (CID 126620452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).