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

C24H26FNO2 — CID 143025686

IUPAC4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1CC2C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H26FNO2/c1-14-11-22-23(16(3)28-24(22)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)12-17/h4-10,12-16,21-23H,11H2,1-3H3/b10-9+
InChIKeyKDHZSOMAYVUIER-MDZDMXLPSA-N
MW379.48 g/mol
LogP5.37
Rot. Bonds3

About 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

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 (PubChem CID 143025686) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID143025686
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1CC2C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H26FNO2/c1-14-11-22-23(16(3)28-24(22)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)12-17/h4-10,12-16,21-23H,11H2,1-3H3/b10-9+
InChIKeyKDHZSOMAYVUIER-MDZDMXLPSA-N
XLogP5.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90816549
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-(methylamino)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91184017
(1R,3aR,4aR,6R,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 70924335
(1R,4aR,9aS)-6-amino-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91427180
(3R,3aS,4S,4aR,6S,8aS,9aR)-6-amino-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 91128479
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90788704
(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
(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10177618
(1R,3aR,4aS,6R,8aR,9S,9aS)-6-(aminomethyl)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-6-ethyl-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 158263616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2C(=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]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is KDHZSOMAYVUIER-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-14-11-22-23(16(3)28-24(22)27)21(15(14)2)10-9-20-8-7-18(13-26-20)17-5-4-6-19(25)12-17/h4-10,12-16,21-23H,11H2,1-3H3/b10-9+.
What are the key properties of 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?
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 has a molecular weight of 379.48 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143025686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).