4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile

C18H15NO4 — CID 17495476

IUPAC4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H15NO4/c1-21-18-8-12(10-19)2-4-17(18)23-11-15(20)13-3-5-16-14(9-13)6-7-22-16/h2-5,8-9H,6-7,11H2,1H3
InChIKeyJMGMBYVIUPDDTL-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 17495476) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID17495476
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H15NO4/c1-21-18-8-12(10-19)2-4-17(18)23-11-15(20)13-3-5-16-14(9-13)6-7-22-16/h2-5,8-9H,6-7,11H2,1H3
InChIKeyJMGMBYVIUPDDTL-UHFFFAOYSA-N
XLogP2.76
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile (CID 17495476) is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is JMGMBYVIUPDDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-18-8-12(10-19)2-4-17(18)23-11-15(20)13-3-5-16-14(9-13)6-7-22-16/h2-5,8-9H,6-7,11H2,1H3.
What are the key properties of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 17495476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).