bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate

C29H34N2O4 — CID 67916847

IUPACbis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate
SMILESCCc1c(CCC#N)ccc(OC(=O)CC(=O)Oc2ccc(CCC#N)c(CC)c2CC)c1CC
InChIInChI=1S/C29H34N2O4/c1-5-22-20(11-9-17-30)13-15-26(24(22)7-3)34-28(32)19-29(33)35-27-16-14-21(12-10-18-31)23(6-2)25(27)8-4/h13-16H,5-12,19H2,1-4H3
InChIKeyGARCNGYNTUNOJL-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.75
Rot. Bonds12

About bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate

bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate (PubChem CID 67916847) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate.

Molecular Properties

Compound Namebis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate
PubChem CID67916847
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namebis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate
SMILESCCc1c(CCC#N)ccc(OC(=O)CC(=O)Oc2ccc(CCC#N)c(CC)c2CC)c1CC
InChIInChI=1S/C29H34N2O4/c1-5-22-20(11-9-17-30)13-15-26(24(22)7-3)34-28(32)19-29(33)35-27-16-14-21(12-10-18-31)23(6-2)25(27)8-4/h13-16H,5-12,19H2,1-4H3
InChIKeyGARCNGYNTUNOJL-UHFFFAOYSA-N
XLogP5.75
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate?
The IUPAC name of bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate (CID 67916847) is bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate.
What is the SMILES notation for bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate?
The canonical SMILES for bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate is CCc1c(CCC#N)ccc(OC(=O)CC(=O)Oc2ccc(CCC#N)c(CC)c2CC)c1CC.
What is the InChIKey of bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate?
The InChIKey is GARCNGYNTUNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-5-22-20(11-9-17-30)13-15-26(24(22)7-3)34-28(32)19-29(33)35-27-16-14-21(12-10-18-31)23(6-2)25(27)8-4/h13-16H,5-12,19H2,1-4H3.
What are the key properties of bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate?
bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate has a molecular weight of 474.60 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-cyanoethyl)-2,3-diethylphenyl] propanedioate is sourced from PubChem (CID 67916847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).