diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate

C19H17NO4 — CID 71423594

IUPACdiethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C#N)cc2)c(C(=O)OCC)c1
InChIInChI=1S/C19H17NO4/c1-3-23-18(21)15-9-10-16(17(11-15)19(22)24-4-2)14-7-5-13(12-20)6-8-14/h5-11H,3-4H2,1-2H3
InChIKeyZDKVYNQPRCDPPR-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.58
Rot. Bonds5

About diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate

diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate (PubChem CID 71423594) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate
PubChem CID71423594
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namediethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C#N)cc2)c(C(=O)OCC)c1
InChIInChI=1S/C19H17NO4/c1-3-23-18(21)15-9-10-16(17(11-15)19(22)24-4-2)14-7-5-13(12-20)6-8-14/h5-11H,3-4H2,1-2H3
InChIKeyZDKVYNQPRCDPPR-UHFFFAOYSA-N
XLogP3.58
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate (CID 71423594) is diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate is CCOC(=O)c1ccc(-c2ccc(C#N)cc2)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate?
The InChIKey is ZDKVYNQPRCDPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-23-18(21)15-9-10-16(17(11-15)19(22)24-4-2)14-7-5-13(12-20)6-8-14/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate?
diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-cyanophenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 71423594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).