[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate

C27H30O2S — CID 23432243

IUPAC[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1
InChIInChI=1S/C27H30O2S/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-19-20-27(30-25)29-26(28)10-8-6-4-2/h8,10-20H,3-7,9H2,1-2H3/b10-8+
InChIKeyFKPIEMAXYJGUJM-CSKARUKUSA-N
MW418.60 g/mol
LogP8.08
Rot. Bonds10

About [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate

[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate (PubChem CID 23432243) has the molecular formula C27H30O2S and a molecular weight of 418.60 g/mol. Its IUPAC name is [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
PubChem CID23432243
Molecular FormulaC27H30O2S
Molecular Weight418.60 g/mol
Exact Mass418.20
IUPAC Name[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1
InChIInChI=1S/C27H30O2S/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-19-20-27(30-25)29-26(28)10-8-6-4-2/h8,10-20H,3-7,9H2,1-2H3/b10-8+
InChIKeyFKPIEMAXYJGUJM-CSKARUKUSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 58.08
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'}

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Related Compounds

[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene
CID 23432036
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
CID 54564112
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
CID 23432201
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid
CID 101375633
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate?
The IUPAC name of [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate (CID 23432243) is [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate.
What is the SMILES notation for [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate?
The canonical SMILES for [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate is CCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1.
What is the InChIKey of [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate?
The InChIKey is FKPIEMAXYJGUJM-CSKARUKUSA-N. The full InChI is InChI=1S/C27H30O2S/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-19-20-27(30-25)29-26(28)10-8-6-4-2/h8,10-20H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate?
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate has a molecular weight of 418.60 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate is sourced from PubChem (CID 23432243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).