2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene

C32H44O2S — CID 10863935

IUPAC2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCC)s3)cc2)cc1
InChIInChI=1S/C32H44O2S/c1-3-5-7-8-9-10-11-12-13-14-26-33-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(35-31)34-25-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyFWNSMLDRLMGWAO-UHFFFAOYSA-N
MW492.77 g/mol
LogP10.56
Rot. Bonds18

About 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene

2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene (PubChem CID 10863935) has the molecular formula C32H44O2S and a molecular weight of 492.77 g/mol. Its IUPAC name is 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene.

Molecular Properties

Compound Name2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
PubChem CID10863935
Molecular FormulaC32H44O2S
Molecular Weight492.77 g/mol
Exact Mass492.31
IUPAC Name2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCC)s3)cc2)cc1
InChIInChI=1S/C32H44O2S/c1-3-5-7-8-9-10-11-12-13-14-26-33-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(35-31)34-25-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyFWNSMLDRLMGWAO-UHFFFAOYSA-N
XLogP10.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-dodecoxy-5-thiophen-3-ylthiophene
CID 155797466
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene?
The IUPAC name of 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene (CID 10863935) is 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene.
What is the SMILES notation for 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene?
The canonical SMILES for 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCC)s3)cc2)cc1.
What is the InChIKey of 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene?
The InChIKey is FWNSMLDRLMGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O2S/c1-3-5-7-8-9-10-11-12-13-14-26-33-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(35-31)34-25-6-4-2/h15-24H,3-14,25-26H2,1-2H3.
What are the key properties of 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene?
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene has a molecular weight of 492.77 g/mol, XLogP of 10.56, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene is sourced from PubChem (CID 10863935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).