cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C18H13NO4 — CID 2644868

IUPACcyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESN#CCOC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C18H13NO4/c19-10-11-21-18(20)17-15(12-22-13-6-2-1-3-7-13)14-8-4-5-9-16(14)23-17/h1-9H,11-12H2
InChIKeyHRWCLNWUNCBMRX-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.69
Rot. Bonds5

About cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2644868) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2644868
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namecyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESN#CCOC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C18H13NO4/c19-10-11-21-18(20)17-15(12-22-13-6-2-1-3-7-13)14-8-4-5-9-16(14)23-17/h1-9H,11-12H2
InChIKeyHRWCLNWUNCBMRX-UHFFFAOYSA-N
XLogP3.69
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904011
(5-methoxycarbonylfuran-2-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903992
(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904042
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3908224
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2478782
3-[(4-fluorophenoxy)methyl]-1-benzofuran-2-carboxylic acid
CID 28943189
[3-(phenoxymethyl)-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 35809417

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 2644868) is cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is N#CCOC(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is HRWCLNWUNCBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c19-10-11-21-18(20)17-15(12-22-13-6-2-1-3-7-13)14-8-4-5-9-16(14)23-17/h1-9H,11-12H2.
What are the key properties of cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2644868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).