1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone

C24H29FO2 — CID 144766390

IUPAC1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone
SMILESCCCC[C@H](CC)C1=C(C)CC2OC(c3ccc(F)cc3)=C(C(C)=O)C2=C1
InChIInChI=1S/C24H29FO2/c1-5-7-8-17(6-2)20-14-21-22(13-15(20)3)27-24(23(21)16(4)26)18-9-11-19(25)12-10-18/h9-12,14,17,22H,5-8,13H2,1-4H3/t17-,22?/m0/s1
InChIKeyOHOBGVWOLDSNBD-LBOXEOMUSA-N
MW368.49 g/mol
LogP6.39
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone

1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone (PubChem CID 144766390) has the molecular formula C24H29FO2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone
PubChem CID144766390
Molecular FormulaC24H29FO2
Molecular Weight368.49 g/mol
Exact Mass368.22
IUPAC Name1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone
SMILESCCCC[C@H](CC)C1=C(C)CC2OC(c3ccc(F)cc3)=C(C(C)=O)C2=C1
InChIInChI=1S/C24H29FO2/c1-5-7-8-17(6-2)20-14-21-22(13-15(20)3)27-24(23(21)16(4)26)18-9-11-19(25)12-10-18/h9-12,14,17,22H,5-8,13H2,1-4H3/t17-,22?/m0/s1
InChIKeyOHOBGVWOLDSNBD-LBOXEOMUSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone (CID 144766390) is 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone is CCCC[C@H](CC)C1=C(C)CC2OC(c3ccc(F)cc3)=C(C(C)=O)C2=C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone?
The InChIKey is OHOBGVWOLDSNBD-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H29FO2/c1-5-7-8-17(6-2)20-14-21-22(13-15(20)3)27-24(23(21)16(4)26)18-9-11-19(25)12-10-18/h9-12,14,17,22H,5-8,13H2,1-4H3/t17-,22?/m0/s1.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone?
1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone has a molecular weight of 368.49 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 144766390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).