benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate

C22H13ClN2O3 — CID 139067888

IUPACbenzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
SMILESN#Cc1cc(Cl)c(Oc2ccccc2C(=O)OCc2ccccc2)cc1C#N
InChIInChI=1S/C22H13ClN2O3/c23-19-10-16(12-24)17(13-25)11-21(19)28-20-9-5-4-8-18(20)22(26)27-14-15-6-2-1-3-7-15/h1-11H,14H2
InChIKeyYMBWLRRLDIKLTA-UHFFFAOYSA-N
MW388.81 g/mol
LogP5.23
Rot. Bonds5

About benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate

benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate (PubChem CID 139067888) has the molecular formula C22H13ClN2O3 and a molecular weight of 388.81 g/mol. Its IUPAC name is benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate.

Molecular Properties

Compound Namebenzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
PubChem CID139067888
Molecular FormulaC22H13ClN2O3
Molecular Weight388.81 g/mol
Exact Mass388.06
IUPAC Namebenzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
SMILESN#Cc1cc(Cl)c(Oc2ccccc2C(=O)OCc2ccccc2)cc1C#N
InChIInChI=1S/C22H13ClN2O3/c23-19-10-16(12-24)17(13-25)11-21(19)28-20-9-5-4-8-18(20)22(26)27-14-15-6-2-1-3-7-15/h1-11H,14H2
InChIKeyYMBWLRRLDIKLTA-UHFFFAOYSA-N
XLogP5.23
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.81
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-cyano-5-fluorobenzoate
CID 172648964
4-(2-aminophenoxy)-5-chlorobenzene-1,2-dicarbonitrile
CID 12978921
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
benzyl 2-cyano-3-methylbenzoate
CID 172648951
(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 67707891
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate?
The IUPAC name of benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate (CID 139067888) is benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate.
What is the SMILES notation for benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate?
The canonical SMILES for benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate is N#Cc1cc(Cl)c(Oc2ccccc2C(=O)OCc2ccccc2)cc1C#N.
What is the InChIKey of benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate?
The InChIKey is YMBWLRRLDIKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O3/c23-19-10-16(12-24)17(13-25)11-21(19)28-20-9-5-4-8-18(20)22(26)27-14-15-6-2-1-3-7-15/h1-11H,14H2.
What are the key properties of benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate?
benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate has a molecular weight of 388.81 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate is sourced from PubChem (CID 139067888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).