4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C24H26FNO3 — CID 143025700

IUPAC4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC1CC2(O)C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H26FNO3/c1-14-12-24(28)22(16(3)29-23(24)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)11-17/h4-11,13-16,21-22,28H,12H2,1-3H3/b10-9+
InChIKeyANSJDLVXVJKDQV-MDZDMXLPSA-N
MW395.47 g/mol
LogP4.49
Rot. Bonds3

About 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 143025700) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID143025700
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC1CC2(O)C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H26FNO3/c1-14-12-24(28)22(16(3)29-23(24)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)11-17/h4-11,13-16,21-22,28H,12H2,1-3H3/b10-9+
InChIKeyANSJDLVXVJKDQV-MDZDMXLPSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-(hydroxymethyl)-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 91045628
(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 42619208
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70687427
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
CID 71161869
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70683205
N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
CID 70990073
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride
CID 70685283
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
CID 70641148
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 145483019
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
CID 163737618

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 143025700) is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CC1CC2(O)C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C.
What is the InChIKey of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is ANSJDLVXVJKDQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-14-12-24(28)22(16(3)29-23(24)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)11-17/h4-11,13-16,21-22,28H,12H2,1-3H3/b10-9+.
What are the key properties of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 395.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 143025700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).