[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate

C29H29FO2 — CID 126610422

IUPAC[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/C)c(F)c3)cc2)cc1
InChIInChI=1S/C29H29FO2/c1-3-5-7-9-22-11-13-25(14-12-22)29(31)32-27-19-17-23(18-20-27)26-16-15-24(28(30)21-26)10-8-6-4-2/h3-6,11-21H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyXMHPZSLNTVJSSM-GGWOSOGESA-N
MW428.55 g/mol
LogP7.73
Rot. Bonds9

About [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate

[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate (PubChem CID 126610422) has the molecular formula C29H29FO2 and a molecular weight of 428.55 g/mol. Its IUPAC name is [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
PubChem CID126610422
Molecular FormulaC29H29FO2
Molecular Weight428.55 g/mol
Exact Mass428.22
IUPAC Name[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/C)c(F)c3)cc2)cc1
InChIInChI=1S/C29H29FO2/c1-3-5-7-9-22-11-13-25(14-12-22)29(31)32-27-19-17-23(18-20-27)26-16-15-24(28(30)21-26)10-8-6-4-2/h3-6,11-21H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyXMHPZSLNTVJSSM-GGWOSOGESA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 57.73
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-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227
2-fluoro-1-pent-3-enyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 76621394
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[4-[4-[(E)-oct-3-enyl]phenyl]phenyl] 4-[(E)-dec-5-enyl]benzoate
CID 126610227
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052896
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
CID 139855369
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
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
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate?
The IUPAC name of [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate (CID 126610422) is [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate.
What is the SMILES notation for [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate?
The canonical SMILES for [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate is C/C=C/CCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/C)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate?
The InChIKey is XMHPZSLNTVJSSM-GGWOSOGESA-N. The full InChI is InChI=1S/C29H29FO2/c1-3-5-7-9-22-11-13-25(14-12-22)29(31)32-27-19-17-23(18-20-27)26-16-15-24(28(30)21-26)10-8-6-4-2/h3-6,11-21H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate?
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate has a molecular weight of 428.55 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate is sourced from PubChem (CID 126610422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).