[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate

C23H29FO2S — CID 23432207

IUPAC[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCCCC)s2)c(F)c1
InChIInChI=1S/C23H29FO2S/c1-3-5-7-8-10-12-23(25)26-18-13-15-20(21(24)17-18)22-16-14-19(27-22)11-9-6-4-2/h10,12-17H,3-9,11H2,1-2H3/b12-10+
InChIKeyAPRJQQMXYDCGMJ-ZRDIBKRKSA-N
MW388.55 g/mol
LogP7.33
Rot. Bonds11

About [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate

[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate (PubChem CID 23432207) has the molecular formula C23H29FO2S and a molecular weight of 388.55 g/mol. Its IUPAC name is [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
PubChem CID23432207
Molecular FormulaC23H29FO2S
Molecular Weight388.55 g/mol
Exact Mass388.19
IUPAC Name[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCCCC)s2)c(F)c1
InChIInChI=1S/C23H29FO2S/c1-3-5-7-8-10-12-23(25)26-18-13-15-20(21(24)17-18)22-16-14-19(27-22)11-9-6-4-2/h10,12-17H,3-9,11H2,1-2H3/b12-10+
InChIKeyAPRJQQMXYDCGMJ-ZRDIBKRKSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
CID 23432201
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-pentylthiophene
CID 170655021
[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
CID 101164553
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate?
The IUPAC name of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate (CID 23432207) is [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate.
What is the SMILES notation for [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate?
The canonical SMILES for [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCCCC)s2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate?
The InChIKey is APRJQQMXYDCGMJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H29FO2S/c1-3-5-7-8-10-12-23(25)26-18-13-15-20(21(24)17-18)22-16-14-19(27-22)11-9-6-4-2/h10,12-17H,3-9,11H2,1-2H3/b12-10+.
What are the key properties of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate?
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate has a molecular weight of 388.55 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate is sourced from PubChem (CID 23432207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).