bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate

C28H32Cl2O6 — CID 3270757

IUPACbis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2O6/c29-23-15-11-21(12-16-23)25(31)19-35-27(33)9-7-5-3-1-2-4-6-8-10-28(34)36-20-26(32)22-13-17-24(30)18-14-22/h11-18H,1-10,19-20H2
InChIKeyRONSTHXGXPNZIS-UHFFFAOYSA-N
MW535.46 g/mol
LogP7.05
Rot. Bonds17

About bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate

bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate (PubChem CID 3270757) has the molecular formula C28H32Cl2O6 and a molecular weight of 535.46 g/mol. Its IUPAC name is bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate.

Molecular Properties

Compound Namebis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
PubChem CID3270757
Molecular FormulaC28H32Cl2O6
Molecular Weight535.46 g/mol
Exact Mass534.16
IUPAC Namebis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2O6/c29-23-15-11-21(12-16-23)25(31)19-35-27(33)9-7-5-3-1-2-4-6-8-10-28(34)36-20-26(32)22-13-17-24(30)18-14-22/h11-18H,1-10,19-20H2
InChIKeyRONSTHXGXPNZIS-UHFFFAOYSA-N
XLogP7.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23904314
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid
CID 20539768
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2287210

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate?
The IUPAC name of bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate (CID 3270757) is bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate.
What is the SMILES notation for bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate?
The canonical SMILES for bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate is O=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate?
The InChIKey is RONSTHXGXPNZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2O6/c29-23-15-11-21(12-16-23)25(31)19-35-27(33)9-7-5-3-1-2-4-6-8-10-28(34)36-20-26(32)22-13-17-24(30)18-14-22/h11-18H,1-10,19-20H2.
What are the key properties of bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate?
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate has a molecular weight of 535.46 g/mol, XLogP of 7.05, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate is sourced from PubChem (CID 3270757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).