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

C21H25FO2S — CID 23432201

IUPAC[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCCCC)s2)c(F)c1
InChIInChI=1S/C21H25FO2S/c1-3-5-7-9-17-12-14-20(25-17)18-13-11-16(15-19(18)22)24-21(23)10-8-6-4-2/h8,10-15H,3-7,9H2,1-2H3/b10-8+
InChIKeyNJOHNLRZQRAAFM-CSKARUKUSA-N
MW360.49 g/mol
LogP6.55
Rot. Bonds9

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

[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate (PubChem CID 23432201) has the molecular formula C21H25FO2S and a molecular weight of 360.49 g/mol. Its IUPAC name is [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
PubChem CID23432201
Molecular FormulaC21H25FO2S
Molecular Weight360.49 g/mol
Exact Mass360.16
IUPAC Name[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCCCC)s2)c(F)c1
InChIInChI=1S/C21H25FO2S/c1-3-5-7-9-17-12-14-20(25-17)18-13-11-16(15-19(18)22)24-21(23)10-8-6-4-2/h8,10-15H,3-7,9H2,1-2H3/b10-8+
InChIKeyNJOHNLRZQRAAFM-CSKARUKUSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.55
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)-oct-2-enoate
CID 23432207
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060
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-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
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
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate?
The IUPAC name of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate (CID 23432201) is [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate.
What is the SMILES notation for [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate?
The canonical SMILES for [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate is CCC/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)-hex-2-enoate?
The InChIKey is NJOHNLRZQRAAFM-CSKARUKUSA-N. The full InChI is InChI=1S/C21H25FO2S/c1-3-5-7-9-17-12-14-20(25-17)18-13-11-16(15-19(18)22)24-21(23)10-8-6-4-2/h8,10-15H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of [3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate?
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate has a molecular weight of 360.49 g/mol, XLogP of 6.55, 9 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)-hex-2-enoate is sourced from PubChem (CID 23432201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).