2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene

C41H57F3O4S — CID 71079969

IUPAC2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene
SMILESCCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1(F)F
InChIInChI=1S/C41H57F3O4S/c1-6-10-22-45-28-35-38(46-23-11-7-2)40(48-25-13-9-4)39(47-24-12-8-3)37(41(35,43)44)31-15-14-29(5)32(26-31)27-34-20-21-36(49-34)30-16-18-33(42)19-17-30/h14-21,26,35,37-40H,6-13,22-25,27-28H2,1-5H3/t35-,37+,38-,39+,40+/m1/s1
InChIKeyYKJCEEPYHNZNLU-CLAYRXPUSA-N
MW702.96 g/mol
LogP11.17
Rot. Bonds21

About 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene

2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene (PubChem CID 71079969) has the molecular formula C41H57F3O4S and a molecular weight of 702.96 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene
PubChem CID71079969
Molecular FormulaC41H57F3O4S
Molecular Weight702.96 g/mol
Exact Mass702.39
IUPAC Name2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene
SMILESCCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1(F)F
InChIInChI=1S/C41H57F3O4S/c1-6-10-22-45-28-35-38(46-23-11-7-2)40(48-25-13-9-4)39(47-24-12-8-3)37(41(35,43)44)31-15-14-29(5)32(26-31)27-34-20-21-36(49-34)30-16-18-33(42)19-17-30/h14-21,26,35,37-40H,6-13,22-25,27-28H2,1-5H3/t35-,37+,38-,39+,40+/m1/s1
InChIKeyYKJCEEPYHNZNLU-CLAYRXPUSA-N
XLogP11.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.96
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene?
The IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene (CID 71079969) is 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene is CCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1(F)F.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene?
The InChIKey is YKJCEEPYHNZNLU-CLAYRXPUSA-N. The full InChI is InChI=1S/C41H57F3O4S/c1-6-10-22-45-28-35-38(46-23-11-7-2)40(48-25-13-9-4)39(47-24-12-8-3)37(41(35,43)44)31-15-14-29(5)32(26-31)27-34-20-21-36(49-34)30-16-18-33(42)19-17-30/h14-21,26,35,37-40H,6-13,22-25,27-28H2,1-5H3/t35-,37+,38-,39+,40+/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene?
2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene has a molecular weight of 702.96 g/mol, XLogP of 11.17, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,3R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)-2,2-difluorocyclohexyl]phenyl]methyl]thiophene is sourced from PubChem (CID 71079969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).