[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate

C27H25FO2 — CID 126610402

IUPAC[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
SMILESC=CCCc1ccc(-c2ccc(OC(=O)c3ccc(CCC=C)c(F)c3)cc2)cc1
InChIInChI=1S/C27H25FO2/c1-3-5-7-20-9-11-21(12-10-20)22-15-17-25(18-16-22)30-27(29)24-14-13-23(8-6-4-2)26(28)19-24/h3-4,9-19H,1-2,5-8H2
InChIKeyPLKOAYHTSMTNTO-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.95
Rot. Bonds9

About [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate

[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate (PubChem CID 126610402) has the molecular formula C27H25FO2 and a molecular weight of 400.49 g/mol. Its IUPAC name is [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate.

Molecular Properties

Compound Name[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
PubChem CID126610402
Molecular FormulaC27H25FO2
Molecular Weight400.49 g/mol
Exact Mass400.18
IUPAC Name[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
SMILESC=CCCc1ccc(-c2ccc(OC(=O)c3ccc(CCC=C)c(F)c3)cc2)cc1
InChIInChI=1S/C27H25FO2/c1-3-5-7-20-9-11-21(12-10-20)22-15-17-25(18-16-22)30-27(29)24-14-13-23(8-6-4-2)26(28)19-24/h3-4,9-19H,1-2,5-8H2
InChIKeyPLKOAYHTSMTNTO-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225
(4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
CID 139869147
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
CID 54389192
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate?
The IUPAC name of [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate (CID 126610402) is [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate.
What is the SMILES notation for [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate?
The canonical SMILES for [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate is C=CCCc1ccc(-c2ccc(OC(=O)c3ccc(CCC=C)c(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate?
The InChIKey is PLKOAYHTSMTNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO2/c1-3-5-7-20-9-11-21(12-10-20)22-15-17-25(18-16-22)30-27(29)24-14-13-23(8-6-4-2)26(28)19-24/h3-4,9-19H,1-2,5-8H2.
What are the key properties of [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate?
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate has a molecular weight of 400.49 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate is sourced from PubChem (CID 126610402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).