2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

C24H25FO4S — CID 145103780

IUPAC2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc(C2CC(O)CC(CO)O2)cc1C(O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO4S/c1-14-2-3-16(21-12-18(27)11-19(13-26)29-21)10-20(14)24(28)23-9-8-22(30-23)15-4-6-17(25)7-5-15/h2-10,18-19,21,24,26-28H,11-13H2,1H3
InChIKeyMQFJVHIQRRTWHO-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.52
Rot. Bonds5

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

2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 145103780) has the molecular formula C24H25FO4S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID145103780
Molecular FormulaC24H25FO4S
Molecular Weight428.53 g/mol
Exact Mass428.15
IUPAC Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc(C2CC(O)CC(CO)O2)cc1C(O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO4S/c1-14-2-3-16(21-12-18(27)11-19(13-26)29-21)10-20(14)24(28)23-9-8-22(30-23)15-4-6-17(25)7-5-15/h2-10,18-19,21,24,26-28H,11-13H2,1H3
InChIKeyMQFJVHIQRRTWHO-UHFFFAOYSA-N
XLogP4.52
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 145103780) is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is Cc1ccc(C2CC(O)CC(CO)O2)cc1C(O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is MQFJVHIQRRTWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO4S/c1-14-2-3-16(21-12-18(27)11-19(13-26)29-21)10-20(14)24(28)23-9-8-22(30-23)15-4-6-17(25)7-5-15/h2-10,18-19,21,24,26-28H,11-13H2,1H3.
What are the key properties of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 428.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 145103780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).