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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Related Compounds

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 35533335
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
2-(4-cyano-2-methoxyphenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16511665
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
5-chloro-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]benzamide
CID 17497933
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone
CID 33494891
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 35552782
2-(4-cyano-2-methoxyphenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 9459191
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452

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).