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

C24H24FNO2 — CID 10177618

IUPAC(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC2C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H24FNO2/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/h4-13,15-16,21-23H,1-3H3/b10-9+
InChIKeyXPYSBWDLSIPDAL-MDZDMXLPSA-N
MW377.46 g/mol
LogP5.29
Rot. Bonds3

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

(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 10177618) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID10177618
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC2C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C
InChIInChI=1S/C24H24FNO2/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/h4-13,15-16,21-23H,1-3H3/b10-9+
InChIKeyXPYSBWDLSIPDAL-MDZDMXLPSA-N
XLogP5.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(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
(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
(1'R,3'aR,4S,4'aR,8'aR,9'S,9'aS)-9'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1'-methylspiro[1,3-oxazolidine-4,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-2,3'-dione
CID 90644640
(3S,3aS,4S,4aR,9aS)-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][1]benzofuran-2-one
CID 148747411
methyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 24830595

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (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) is (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is CC1=CC2C(=O)OC(C)C2C(/C=C/c2ccc(-c3cccc(F)c3)cn2)C1C.
What is the InChIKey of (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is XPYSBWDLSIPDAL-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H24FNO2/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/h4-13,15-16,21-23H,1-3H3/b10-9+.
What are the key properties of (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 377.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10177618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).