[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate

C17H15NO3 — CID 135018920

IUPAC[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
SMILESCOc1ccccc1C(C#N)OC(=O)c1ccccc1C
InChIInChI=1S/C17H15NO3/c1-12-7-3-4-8-13(12)17(19)21-16(11-18)14-9-5-6-10-15(14)20-2/h3-10,16H,1-2H3
InChIKeyPOGFMPTWRQEDJJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.43
Rot. Bonds4

About [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate

[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate (PubChem CID 135018920) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate.

Molecular Properties

Compound Name[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
PubChem CID135018920
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
SMILESCOc1ccccc1C(C#N)OC(=O)c1ccccc1C
InChIInChI=1S/C17H15NO3/c1-12-7-3-4-8-13(12)17(19)21-16(11-18)14-9-5-6-10-15(14)20-2/h3-10,16H,1-2H3
InChIKeyPOGFMPTWRQEDJJ-UHFFFAOYSA-N
XLogP3.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-(2-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 159768734
2-ethoxy-2-(2-methoxyphenyl)acetonitrile
CID 66073171
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
[(2S)-but-3-en-2-yl] 2-methylbenzoate
CID 125489748
1-aminopropyl 2-methylbenzoate
CID 174943529
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
CID 75506552
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
CID 97030932
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843

Frequently Asked Questions

What is the IUPAC name of [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate?
The IUPAC name of [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate (CID 135018920) is [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate.
What is the SMILES notation for [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate?
The canonical SMILES for [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate is COc1ccccc1C(C#N)OC(=O)c1ccccc1C.
What is the InChIKey of [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate?
The InChIKey is POGFMPTWRQEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-7-3-4-8-13(12)17(19)21-16(11-18)14-9-5-6-10-15(14)20-2/h3-10,16H,1-2H3.
What are the key properties of [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate?
[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate is sourced from PubChem (CID 135018920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).