[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate

C23H14N2O4 — CID 3876519

IUPAC[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
SMILESN#Cc1ccc(Oc2ccc(C(=O)COC(=O)c3ccccc3)cc2)cc1C#N
InChIInChI=1S/C23H14N2O4/c24-13-18-8-11-21(12-19(18)14-25)29-20-9-6-16(7-10-20)22(26)15-28-23(27)17-4-2-1-3-5-17/h1-12H,15H2
InChIKeyWTXJCEUWQLVDLO-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.26
Rot. Bonds6

About [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate

[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate (PubChem CID 3876519) has the molecular formula C23H14N2O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
PubChem CID3876519
Molecular FormulaC23H14N2O4
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
SMILESN#Cc1ccc(Oc2ccc(C(=O)COC(=O)c3ccccc3)cc2)cc1C#N
InChIInChI=1S/C23H14N2O4/c24-13-18-8-11-21(12-19(18)14-25)29-20-9-6-16(7-10-20)22(26)15-28-23(27)17-4-2-1-3-5-17/h1-12H,15H2
InChIKeyWTXJCEUWQLVDLO-UHFFFAOYSA-N
XLogP4.26
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
CID 2221409
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
phenacyl 4-aminobenzoate
CID 781350
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate (CID 3876519) is [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate is N#Cc1ccc(Oc2ccc(C(=O)COC(=O)c3ccccc3)cc2)cc1C#N.
What is the InChIKey of [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate?
The InChIKey is WTXJCEUWQLVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4/c24-13-18-8-11-21(12-19(18)14-25)29-20-9-6-16(7-10-20)22(26)15-28-23(27)17-4-2-1-3-5-17/h1-12H,15H2.
What are the key properties of [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate?
[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate has a molecular weight of 382.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate is sourced from PubChem (CID 3876519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).