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

C23H26FNO6S — CID 135799048

IUPAC2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H26FNO6S/c1-31-13-17-14-32(29,30)22(12-26)23(17)21(28)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(27)18(24)11-15/h2-5,7,9-11,21-22,26-28H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1
InChIKeyJNYSEPYNGDYVKM-OGDAUGASSA-N
MW463.53 g/mol
LogP2.34
Rot. Bonds9

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

2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135799048) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-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)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
PubChem CID135799048
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H26FNO6S/c1-31-13-17-14-32(29,30)22(12-26)23(17)21(28)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(27)18(24)11-15/h2-5,7,9-11,21-22,26-28H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1
InChIKeyJNYSEPYNGDYVKM-OGDAUGASSA-N
XLogP2.34
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-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
2-Fluoro-4-(5-heptylpyridin-2-yl)phenol
CID 3999190
2-(m-Fluoro-p-hydroxyphenyl)-5-octylpyridine
CID 2259235
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
3-Fluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54188649
2-Fluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54558376
(1R,2R)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122701618
(1R,2R)-1-(5-fluoro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122701674
(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702089
(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702413
(1S,2R)-1-(5-fluoro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702425

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-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)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (CID 135799048) is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-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)-4-(methoxymethyl)-1,1-dioxo-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)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is COCC1=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)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The InChIKey is JNYSEPYNGDYVKM-OGDAUGASSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-31-13-17-14-32(29,30)22(12-26)23(17)21(28)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(27)18(24)11-15/h2-5,7,9-11,21-22,26-28H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1.
What are the key properties of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 463.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135799048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).