diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate

C32H40F2O4S2 — CID 158835848

IUPACdiethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCc1ccc(-c2c(F)c(C(=O)OCC)c(-c3ccc(CCCCCC)s3)c(F)c2C(=O)OCC)s1
InChIInChI=1S/C32H40F2O4S2/c1-5-9-11-13-15-21-17-19-23(39-21)25-27(31(35)37-7-3)30(34)26(28(29(25)33)32(36)38-8-4)24-20-18-22(40-24)16-14-12-10-6-2/h17-20H,5-16H2,1-4H3
InChIKeyIXPXFWHFESBBML-UHFFFAOYSA-N
MW590.80 g/mol
LogP10.02
Rot. Bonds16

About diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate

diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 158835848) has the molecular formula C32H40F2O4S2 and a molecular weight of 590.80 g/mol. Its IUPAC name is diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID158835848
Molecular FormulaC32H40F2O4S2
Molecular Weight590.80 g/mol
Exact Mass590.23
IUPAC Namediethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCc1ccc(-c2c(F)c(C(=O)OCC)c(-c3ccc(CCCCCC)s3)c(F)c2C(=O)OCC)s1
InChIInChI=1S/C32H40F2O4S2/c1-5-9-11-13-15-21-17-19-23(39-21)25-27(31(35)37-7-3)30(34)26(28(29(25)33)32(36)38-8-4)24-20-18-22(40-24)16-14-12-10-6-2/h17-20H,5-16H2,1-4H3
InChIKeyIXPXFWHFESBBML-UHFFFAOYSA-N
XLogP10.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
3,4-difluoro-2-(5-hexylthiophen-2-yl)-5-methoxythiophene
CID 134451308
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate (CID 158835848) is diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate is CCCCCCc1ccc(-c2c(F)c(C(=O)OCC)c(-c3ccc(CCCCCC)s3)c(F)c2C(=O)OCC)s1.
What is the InChIKey of diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is IXPXFWHFESBBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2O4S2/c1-5-9-11-13-15-21-17-19-23(39-21)25-27(31(35)37-7-3)30(34)26(28(29(25)33)32(36)38-8-4)24-20-18-22(40-24)16-14-12-10-6-2/h17-20H,5-16H2,1-4H3.
What are the key properties of diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 590.80 g/mol, XLogP of 10.02, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 158835848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).