3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one

C14H17IO3 — CID 14862603

IUPAC3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(CCCCCI)OC2=O
InChIInChI=1S/C14H17IO3/c1-17-10-6-7-11-12(9-10)13(18-14(11)16)5-3-2-4-8-15/h6-7,9,13H,2-5,8H2,1H3
InChIKeyGXWXEUCSJKGRSI-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.90
Rot. Bonds6

About 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one

3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one (PubChem CID 14862603) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one
PubChem CID14862603
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(CCCCCI)OC2=O
InChIInChI=1S/C14H17IO3/c1-17-10-6-7-11-12(9-10)13(18-14(11)16)5-3-2-4-8-15/h6-7,9,13H,2-5,8H2,1H3
InChIKeyGXWXEUCSJKGRSI-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one (CID 14862603) is 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1)C(CCCCCI)OC2=O.
What is the InChIKey of 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one?
The InChIKey is GXWXEUCSJKGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-17-10-6-7-11-12(9-10)13(18-14(11)16)5-3-2-4-8-15/h6-7,9,13H,2-5,8H2,1H3.
What are the key properties of 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one?
3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one has a molecular weight of 360.19 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodopentyl)-5-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 14862603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).