ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate

C19H16ClNO4 — CID 23596859

IUPACethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C)cc(C#N)c1
InChIInChI=1S/C19H16ClNO4/c1-3-24-18(22)11-25-17-5-4-15(20)9-16(17)19(23)14-7-12(2)6-13(8-14)10-21/h4-9H,3,11H2,1-2H3
InChIKeyNMDXYOFCKYUZCX-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate

ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate (PubChem CID 23596859) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
PubChem CID23596859
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C)cc(C#N)c1
InChIInChI=1S/C19H16ClNO4/c1-3-24-18(22)11-25-17-5-4-15(20)9-16(17)19(23)14-7-12(2)6-13(8-14)10-21/h4-9H,3,11H2,1-2H3
InChIKeyNMDXYOFCKYUZCX-UHFFFAOYSA-N
XLogP3.69
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
CID 161411861
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
2-(2-benzoyl-4-chlorophenoxy)acetamide
CID 54259407
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate (CID 23596859) is ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate is CCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C)cc(C#N)c1.
What is the InChIKey of ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate?
The InChIKey is NMDXYOFCKYUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-3-24-18(22)11-25-17-5-4-15(20)9-16(17)19(23)14-7-12(2)6-13(8-14)10-21/h4-9H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate?
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate has a molecular weight of 357.79 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate is sourced from PubChem (CID 23596859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).