[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate

C17H15NO4 — CID 13307555

IUPAC[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H15NO4/c1-2-20-17(19)22-16(12-18)13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-11,16H,2H2,1H3
InChIKeyQTHCXOZFOGNPRH-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.22
Rot. Bonds5

About [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate

[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate (PubChem CID 13307555) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
PubChem CID13307555
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H15NO4/c1-2-20-17(19)22-16(12-18)13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-11,16H,2H2,1H3
InChIKeyQTHCXOZFOGNPRH-UHFFFAOYSA-N
XLogP4.22
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57255467
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54411095
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate (CID 13307555) is [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate is CCOC(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate?
The InChIKey is QTHCXOZFOGNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-20-17(19)22-16(12-18)13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-11,16H,2H2,1H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate?
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate has a molecular weight of 297.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] ethyl carbonate is sourced from PubChem (CID 13307555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).