diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile

C28H26N2O4 — CID 174765817

IUPACdiethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
SMILESCCOC(=O)CCC(=O)OCC.N#Cc1ccc(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H12N2.C8H14O4/c21-13-17-11-12-18(14-22)20(16-9-5-2-6-10-16)19(17)15-7-3-1-4-8-15;1-3-11-7(9)5-6-8(10)12-4-2/h1-12H;3-6H2,1-2H3
InChIKeyKSXFMBRLXPHTGB-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.66
Rot. Bonds7

About diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile

diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile (PubChem CID 174765817) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Namediethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
PubChem CID174765817
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namediethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
SMILESCCOC(=O)CCC(=O)OCC.N#Cc1ccc(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H12N2.C8H14O4/c21-13-17-11-12-18(14-22)20(16-9-5-2-6-10-16)19(17)15-7-3-1-4-8-15;1-3-11-7(9)5-6-8(10)12-4-2/h1-12H;3-6H2,1-2H3
InChIKeyKSXFMBRLXPHTGB-UHFFFAOYSA-N
XLogP5.66
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
4-ethyl-3-methyl-2-phenylbenzonitrile
CID 98010488
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
ethyl butanoate;phthalic acid
CID 175043682
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-phenylbenzoate
CID 56647866

Frequently Asked Questions

What is the IUPAC name of diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile?
The IUPAC name of diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile (CID 174765817) is diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile?
The canonical SMILES for diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile is CCOC(=O)CCC(=O)OCC.N#Cc1ccc(C#N)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile?
The InChIKey is KSXFMBRLXPHTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2.C8H14O4/c21-13-17-11-12-18(14-22)20(16-9-5-2-6-10-16)19(17)15-7-3-1-4-8-15;1-3-11-7(9)5-6-8(10)12-4-2/h1-12H;3-6H2,1-2H3.
What are the key properties of diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile?
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile has a molecular weight of 454.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 174765817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).