(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate

C16H15IO3 — CID 11509201

IUPAC(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CCCc2oc(-c3ccccc3)c(I)c21
InChIInChI=1S/C16H15IO3/c1-10(18)19-12-8-5-9-13-14(12)15(17)16(20-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyFWIKSJBWZCMCBC-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.49
Rot. Bonds2

About (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate

(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate (PubChem CID 11509201) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate
PubChem CID11509201
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Name(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CCCc2oc(-c3ccccc3)c(I)c21
InChIInChI=1S/C16H15IO3/c1-10(18)19-12-8-5-9-13-14(12)15(17)16(20-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyFWIKSJBWZCMCBC-UHFFFAOYSA-N
XLogP4.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate?
The IUPAC name of (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate (CID 11509201) is (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate.
What is the SMILES notation for (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate?
The canonical SMILES for (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate is CC(=O)OC1CCCc2oc(-c3ccccc3)c(I)c21.
What is the InChIKey of (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate?
The InChIKey is FWIKSJBWZCMCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO3/c1-10(18)19-12-8-5-9-13-14(12)15(17)16(20-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3.
What are the key properties of (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate?
(3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate has a molecular weight of 382.20 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl) acetate is sourced from PubChem (CID 11509201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).