2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol

C24H28FNO5S — CID 135757565

IUPAC2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C24H28FNO5S/c1-2-5-18-15-32(30,31)23(14-27)24(18)22(29)10-8-17(20-6-3-4-11-26-20)12-16-7-9-21(28)19(25)13-16/h3-4,6-7,9,11-13,22-23,27-29H,2,5,8,10,14-15H2,1H3/b17-12-/t22-,23+/m1/s1
InChIKeyGOOPKBDRCVLSFU-IBGZVFEGSA-N
MW461.56 g/mol
LogP3.49
Rot. Bonds9

About 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol

2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135757565) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
PubChem CID135757565
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C24H28FNO5S/c1-2-5-18-15-32(30,31)23(14-27)24(18)22(29)10-8-17(20-6-3-4-11-26-20)12-16-7-9-21(28)19(25)13-16/h3-4,6-7,9,11-13,22-23,27-29H,2,5,8,10,14-15H2,1H3/b17-12-/t22-,23+/m1/s1
InChIKeyGOOPKBDRCVLSFU-IBGZVFEGSA-N
XLogP3.49
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol with MolForge

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Related Compounds

US10058550, Example 351.0
CID 122701414
(E)-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 136117980
2-Fluoro-4-(5-heptylpyridin-2-yl)phenol
CID 3999190
2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol
CID 135787356
2-(m-Fluoro-p-hydroxyphenyl)-5-octylpyridine
CID 2259235
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352550
3-fluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352591
2-fluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352695
2-[2-(2-Hydroxy-4-fluorophenyl)ethyl]-5-[(2-fluorophenyl)sulfonyl]pyridine
CID 21099409
3-Fluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54188649
2,3-Difluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54397544
2-Fluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54558376

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (CID 135757565) is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The InChIKey is GOOPKBDRCVLSFU-IBGZVFEGSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-2-5-18-15-32(30,31)23(14-27)24(18)22(29)10-8-17(20-6-3-4-11-26-20)12-16-7-9-21(28)19(25)13-16/h3-4,6-7,9,11-13,22-23,27-29H,2,5,8,10,14-15H2,1H3/b17-12-/t22-,23+/m1/s1.
What are the key properties of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 461.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).