(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate

C20H19ClN2O4 — CID 37006827

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C20H19ClN2O4/c1-3-26-17-11-14(12-22)10-16(21)19(17)27-18(24)8-9-23-20(25)15-7-5-4-6-13(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25)
InChIKeyVDJXWCCPRJBTAZ-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.64
Rot. Bonds7

About (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate

(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 37006827) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID37006827
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C20H19ClN2O4/c1-3-26-17-11-14(12-22)10-16(21)19(17)27-18(24)8-9-23-20(25)15-7-5-4-6-13(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25)
InChIKeyVDJXWCCPRJBTAZ-UHFFFAOYSA-N
XLogP3.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8624349
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784
N-[3-[2-(4-ethoxyphenoxy)ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 8530728
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate (CID 37006827) is (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)CCNC(=O)c1ccccc1C.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is VDJXWCCPRJBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-3-26-17-11-14(12-22)10-16(21)19(17)27-18(24)8-9-23-20(25)15-7-5-4-6-13(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25).
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 386.84 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 37006827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).