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

C41H59FO4S — CID 118580206

IUPAC2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene
SMILESCCCCOC[C@H]1C[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H59FO4S/c1-6-10-22-43-29-34-28-37(40(45-24-12-8-3)41(46-25-13-9-4)39(34)44-23-11-7-2)32-15-14-30(5)33(26-32)27-36-20-21-38(47-36)31-16-18-35(42)19-17-31/h14-21,26,34,37,39-41H,6-13,22-25,27-29H2,1-5H3/t34-,37+,39-,40+,41+/m1/s1
InChIKeyMUVVKKIVUPKABL-OSEFVHGJSA-N
MW666.98 g/mol
LogP10.93
Rot. Bonds21

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

2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene (PubChem CID 118580206) has the molecular formula C41H59FO4S and a molecular weight of 666.98 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene
PubChem CID118580206
Molecular FormulaC41H59FO4S
Molecular Weight666.98 g/mol
Exact Mass666.41
IUPAC Name2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene
SMILESCCCCOC[C@H]1C[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H59FO4S/c1-6-10-22-43-29-34-28-37(40(45-24-12-8-3)41(46-25-13-9-4)39(34)44-23-11-7-2)32-15-14-30(5)33(26-32)27-36-20-21-38(47-36)31-16-18-35(42)19-17-31/h14-21,26,34,37,39-41H,6-13,22-25,27-29H2,1-5H3/t34-,37+,39-,40+,41+/m1/s1
InChIKeyMUVVKKIVUPKABL-OSEFVHGJSA-N
XLogP10.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene?
The IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene (CID 118580206) is 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene is CCCCOC[C@H]1C[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene?
The InChIKey is MUVVKKIVUPKABL-OSEFVHGJSA-N. The full InChI is InChI=1S/C41H59FO4S/c1-6-10-22-43-29-34-28-37(40(45-24-12-8-3)41(46-25-13-9-4)39(34)44-23-11-7-2)32-15-14-30(5)33(26-32)27-36-20-21-38(47-36)31-16-18-35(42)19-17-31/h14-21,26,34,37,39-41H,6-13,22-25,27-29H2,1-5H3/t34-,37+,39-,40+,41+/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene?
2-(4-fluorophenyl)-5-[[2-methyl-5-[(1S,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene has a molecular weight of 666.98 g/mol, XLogP of 10.93, 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,2S,3R,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenyl]methyl]thiophene is sourced from PubChem (CID 118580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).