2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol

C24H25FO2S — CID 118458003

IUPAC2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
SMILESCc1ccc(C2OC(C)CCC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO2S/c1-15-3-5-18(24-22(26)11-4-16(2)27-24)13-19(15)14-21-10-12-23(28-21)17-6-8-20(25)9-7-17/h3,5-10,12-13,16,22,24,26H,4,11,14H2,1-2H3
InChIKeyOVFRPWCFNHGHJO-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.05
Rot. Bonds4

About 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol

2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol (PubChem CID 118458003) has the molecular formula C24H25FO2S and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
PubChem CID118458003
Molecular FormulaC24H25FO2S
Molecular Weight396.53 g/mol
Exact Mass396.16
IUPAC Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
SMILESCc1ccc(C2OC(C)CCC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO2S/c1-15-3-5-18(24-22(26)11-4-16(2)27-24)13-19(15)14-21-10-12-23(28-21)17-6-8-20(25)9-7-17/h3,5-10,12-13,16,22,24,26H,4,11,14H2,1-2H3
InChIKeyOVFRPWCFNHGHJO-UHFFFAOYSA-N
XLogP6.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol?
The IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol (CID 118458003) is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol.
What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol?
The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol is Cc1ccc(C2OC(C)CCC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol?
The InChIKey is OVFRPWCFNHGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO2S/c1-15-3-5-18(24-22(26)11-4-16(2)27-24)13-19(15)14-21-10-12-23(28-21)17-6-8-20(25)9-7-17/h3,5-10,12-13,16,22,24,26H,4,11,14H2,1-2H3.
What are the key properties of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol?
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol has a molecular weight of 396.53 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol is sourced from PubChem (CID 118458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).