2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene

C25H28OS — CID 23432036

IUPAC2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene
SMILESC/C=C/COc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1
InChIInChI=1S/C25H28OS/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(27-24)26-19-6-4-2/h4,6,9-18H,3,5,7-8,19H2,1-2H3/b6-4+
InChIKeyUEQYCXMKSUFTPE-GQCTYLIASA-N
MW376.57 g/mol
LogP7.77
Rot. Bonds9

About 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene

2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene (PubChem CID 23432036) has the molecular formula C25H28OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene
PubChem CID23432036
Molecular FormulaC25H28OS
Molecular Weight376.57 g/mol
Exact Mass376.19
IUPAC Name2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene
SMILESC/C=C/COc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1
InChIInChI=1S/C25H28OS/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(27-24)26-19-6-4-2/h4,6,9-18H,3,5,7-8,19H2,1-2H3/b6-4+
InChIKeyUEQYCXMKSUFTPE-GQCTYLIASA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
2,5-bis(4-but-2-enoxyphenyl)thiophene
CID 54197936
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
2-[4-[(E)-pent-2-enoxy]phenyl]-5-pentylthiophene
CID 23432248
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
CID 139860746
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene?
The IUPAC name of 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene (CID 23432036) is 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene?
The canonical SMILES for 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene is C/C=C/COc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)s1.
What is the InChIKey of 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene?
The InChIKey is UEQYCXMKSUFTPE-GQCTYLIASA-N. The full InChI is InChI=1S/C25H28OS/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(27-24)26-19-6-4-2/h4,6,9-18H,3,5,7-8,19H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene?
2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene has a molecular weight of 376.57 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]-5-[4-(4-pentylphenyl)phenyl]thiophene is sourced from PubChem (CID 23432036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).