1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one

C16H21IO2 — CID 114279702

IUPAC1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H21IO2/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11H,2-9H2,1H3
InChIKeyNAXODLUJLBCMRW-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.77
Rot. Bonds7

About 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one

1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one (PubChem CID 114279702) has the molecular formula C16H21IO2 and a molecular weight of 372.25 g/mol. Its IUPAC name is 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one.

Molecular Properties

Compound Name1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
PubChem CID114279702
Molecular FormulaC16H21IO2
Molecular Weight372.25 g/mol
Exact Mass372.06
IUPAC Name1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H21IO2/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11H,2-9H2,1H3
InChIKeyNAXODLUJLBCMRW-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
5-hexanoyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 58870431
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833
1-(2,4,5-trifluorophenyl)decan-1-one
CID 103301401
1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43161666
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103162590
2-(1-ethylpyrrolidin-2-yl)-2-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)acetamide
CID 57130361
5-ethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 10058395

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one?
The IUPAC name of 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one (CID 114279702) is 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one.
What is the SMILES notation for 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one?
The canonical SMILES for 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one is CCCCCCCC(=O)c1cc(I)cc2c1OCC2.
What is the InChIKey of 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one?
The InChIKey is NAXODLUJLBCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO2/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11H,2-9H2,1H3.
What are the key properties of 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one?
1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one has a molecular weight of 372.25 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one is sourced from PubChem (CID 114279702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).