[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate

C33H43FO2S — CID 22709119

IUPAC[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
SMILESCCCCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCC)s3)cc2)c(F)c1
InChIInChI=1S/C33H43FO2S/c1-3-5-7-8-9-10-11-12-14-15-26-17-23-30(31(34)25-26)27-18-20-28(21-19-27)36-33(35)32-24-22-29(37-32)16-13-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyTWBPSBHXBHFWBO-UHFFFAOYSA-N
MW522.77 g/mol
LogP10.58
Rot. Bonds17

About [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate

[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate (PubChem CID 22709119) has the molecular formula C33H43FO2S and a molecular weight of 522.77 g/mol. Its IUPAC name is [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
PubChem CID22709119
Molecular FormulaC33H43FO2S
Molecular Weight522.77 g/mol
Exact Mass522.30
IUPAC Name[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
SMILESCCCCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCC)s3)cc2)c(F)c1
InChIInChI=1S/C33H43FO2S/c1-3-5-7-8-9-10-11-12-14-15-26-17-23-30(31(34)25-26)27-18-20-28(21-19-27)36-33(35)32-24-22-29(37-32)16-13-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyTWBPSBHXBHFWBO-UHFFFAOYSA-N
XLogP10.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
CID 58028442
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate
CID 102047035
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate
CID 158224329
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate?
The IUPAC name of [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate (CID 22709119) is [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate.
What is the SMILES notation for [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate?
The canonical SMILES for [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate is CCCCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCC)s3)cc2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate?
The InChIKey is TWBPSBHXBHFWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FO2S/c1-3-5-7-8-9-10-11-12-14-15-26-17-23-30(31(34)25-26)27-18-20-28(21-19-27)36-33(35)32-24-22-29(37-32)16-13-6-4-2/h17-25H,3-16H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate?
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate has a molecular weight of 522.77 g/mol, XLogP of 10.58, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate is sourced from PubChem (CID 22709119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).