ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate

C14H14ClNO3 — CID 134655605

IUPACethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC(=O)CCl)cc1C#N
InChIInChI=1S/C14H14ClNO3/c1-2-19-14(18)7-11-4-3-10(5-12(11)9-16)6-13(17)8-15/h3-5H,2,6-8H2,1H3
InChIKeyFNTGLKQYASRTMH-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate

ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate (PubChem CID 134655605) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
PubChem CID134655605
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Nameethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC(=O)CCl)cc1C#N
InChIInChI=1S/C14H14ClNO3/c1-2-19-14(18)7-11-4-3-10(5-12(11)9-16)6-13(17)8-15/h3-5H,2,6-8H2,1H3
InChIKeyFNTGLKQYASRTMH-UHFFFAOYSA-N
XLogP2.01
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(3-cyano-4-propanoylphenyl)acetate
CID 134654095
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate (CID 134655605) is ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate is CCOC(=O)Cc1ccc(CC(=O)CCl)cc1C#N.
What is the InChIKey of ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate?
The InChIKey is FNTGLKQYASRTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-19-14(18)7-11-4-3-10(5-12(11)9-16)6-13(17)8-15/h3-5H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate?
ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate has a molecular weight of 279.72 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate is sourced from PubChem (CID 134655605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).