1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol

C28H22FNO2S — CID 118911860

IUPAC1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)c1c(-c2ccco2)sc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C28H22FNO2S/c29-22-11-9-21(10-12-22)27-25(20-14-16-30-17-15-20)26(28(33-27)24-7-4-18-32-24)23(31)13-8-19-5-2-1-3-6-19/h1-7,9-12,14-18,23,31H,8,13H2
InChIKeyCOQFAECTYIAVTR-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.54
Rot. Bonds7

About 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol

1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol (PubChem CID 118911860) has the molecular formula C28H22FNO2S and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol
PubChem CID118911860
Molecular FormulaC28H22FNO2S
Molecular Weight455.55 g/mol
Exact Mass455.14
IUPAC Name1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)c1c(-c2ccco2)sc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C28H22FNO2S/c29-22-11-9-21(10-12-22)27-25(20-14-16-30-17-15-20)26(28(33-27)24-7-4-18-32-24)23(31)13-8-19-5-2-1-3-6-19/h1-7,9-12,14-18,23,31H,8,13H2
InChIKeyCOQFAECTYIAVTR-UHFFFAOYSA-N
XLogP7.54
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol?
The IUPAC name of 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol (CID 118911860) is 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol?
The canonical SMILES for 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol is OC(CCc1ccccc1)c1c(-c2ccco2)sc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol?
The InChIKey is COQFAECTYIAVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO2S/c29-22-11-9-21(10-12-22)27-25(20-14-16-30-17-15-20)26(28(33-27)24-7-4-18-32-24)23(31)13-8-19-5-2-1-3-6-19/h1-7,9-12,14-18,23,31H,8,13H2.
What are the key properties of 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol?
1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol has a molecular weight of 455.55 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 118911860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).