phenyl 2-cyano-2-(2-methoxyphenyl)acetate

C16H13NO3 — CID 68736409

IUPACphenyl 2-cyano-2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1C(C#N)C(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO3/c1-19-15-10-6-5-9-13(15)14(11-17)16(18)20-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyIFBKOKHLSFGZND-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.91
Rot. Bonds4

About phenyl 2-cyano-2-(2-methoxyphenyl)acetate

phenyl 2-cyano-2-(2-methoxyphenyl)acetate (PubChem CID 68736409) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is phenyl 2-cyano-2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Namephenyl 2-cyano-2-(2-methoxyphenyl)acetate
PubChem CID68736409
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namephenyl 2-cyano-2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1C(C#N)C(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO3/c1-19-15-10-6-5-9-13(15)14(11-17)16(18)20-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyIFBKOKHLSFGZND-UHFFFAOYSA-N
XLogP2.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477278
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519573
2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331
phenyl (2R)-2-(2-methoxyphenoxy)propanoate
CID 134965556
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195

Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyano-2-(2-methoxyphenyl)acetate?
The IUPAC name of phenyl 2-cyano-2-(2-methoxyphenyl)acetate (CID 68736409) is phenyl 2-cyano-2-(2-methoxyphenyl)acetate.
What is the SMILES notation for phenyl 2-cyano-2-(2-methoxyphenyl)acetate?
The canonical SMILES for phenyl 2-cyano-2-(2-methoxyphenyl)acetate is COc1ccccc1C(C#N)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-cyano-2-(2-methoxyphenyl)acetate?
The InChIKey is IFBKOKHLSFGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-15-10-6-5-9-13(15)14(11-17)16(18)20-12-7-3-2-4-8-12/h2-10,14H,1H3.
What are the key properties of phenyl 2-cyano-2-(2-methoxyphenyl)acetate?
phenyl 2-cyano-2-(2-methoxyphenyl)acetate has a molecular weight of 267.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyano-2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 68736409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).