7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one

C21H26O3 — CID 85094348

IUPAC7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one
SMILESCC(=CCCc1ccoc1)CC(=O)CC1(C)CCCc2ccoc21
InChIInChI=1S/C21H26O3/c1-16(5-3-6-17-8-11-23-15-17)13-19(22)14-21(2)10-4-7-18-9-12-24-20(18)21/h5,8-9,11-12,15H,3-4,6-7,10,13-14H2,1-2H3
InChIKeyNQLMQSZWWCKWNA-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.39
Rot. Bonds7

About 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one

7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one (PubChem CID 85094348) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one.

Molecular Properties

Compound Name7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one
PubChem CID85094348
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one
SMILESCC(=CCCc1ccoc1)CC(=O)CC1(C)CCCc2ccoc21
InChIInChI=1S/C21H26O3/c1-16(5-3-6-17-8-11-23-15-17)13-19(22)14-21(2)10-4-7-18-9-12-24-20(18)21/h5,8-9,11-12,15H,3-4,6-7,10,13-14H2,1-2H3
InChIKeyNQLMQSZWWCKWNA-UHFFFAOYSA-N
XLogP5.39
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one with MolForge

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Related Compounds

4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
CID 102484147
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
(2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
CID 5387251
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
3-[4-methyl-6-(2,2,6-trimethylcyclohexylidene)hex-3-enyl]furan
CID 73196075
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 163081021
3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
CID 89431367
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
CID 89431414

Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one?
The IUPAC name of 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one (CID 85094348) is 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one.
What is the SMILES notation for 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one?
The canonical SMILES for 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one is CC(=CCCc1ccoc1)CC(=O)CC1(C)CCCc2ccoc21.
What is the InChIKey of 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one?
The InChIKey is NQLMQSZWWCKWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-16(5-3-6-17-8-11-23-15-17)13-19(22)14-21(2)10-4-7-18-9-12-24-20(18)21/h5,8-9,11-12,15H,3-4,6-7,10,13-14H2,1-2H3.
What are the key properties of 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one?
7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one has a molecular weight of 326.44 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-yl)-4-methyl-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)hept-4-en-2-one is sourced from PubChem (CID 85094348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).