bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate

C24H20Cl2O6 — CID 1217354

IUPACbis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2O6/c25-17-9-5-15(6-10-17)21(27)13-31-23(29)19-3-1-2-4-20(19)24(30)32-14-22(28)16-7-11-18(26)12-8-16/h1-2,5-12,19-20H,3-4,13-14H2/t19-,20-/m0/s1
InChIKeyTVNOPUPNFVVPJF-PMACEKPBSA-N
MW475.32 g/mol
LogP4.73
Rot. Bonds8

About bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate

bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 1217354) has the molecular formula C24H20Cl2O6 and a molecular weight of 475.32 g/mol. Its IUPAC name is bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID1217354
Molecular FormulaC24H20Cl2O6
Molecular Weight475.32 g/mol
Exact Mass474.06
IUPAC Namebis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2O6/c25-17-9-5-15(6-10-17)21(27)13-31-23(29)19-3-1-2-4-20(19)24(30)32-14-22(28)16-7-11-18(26)12-8-16/h1-2,5-12,19-20H,3-4,13-14H2/t19-,20-/m0/s1
InChIKeyTVNOPUPNFVVPJF-PMACEKPBSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate
CID 67830528
2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 1120686
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878074
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
2-[2-(4-chlorophenyl)-2-oxoethoxy]acetic acid
CID 61328747
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 1040862
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126049
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
1-(4-chlorophenyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722486

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate (CID 1217354) is bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate is O=C(COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is TVNOPUPNFVVPJF-PMACEKPBSA-N. The full InChI is InChI=1S/C24H20Cl2O6/c25-17-9-5-15(6-10-17)21(27)13-31-23(29)19-3-1-2-4-20(19)24(30)32-14-22(28)16-7-11-18(26)12-8-16/h1-2,5-12,19-20H,3-4,13-14H2/t19-,20-/m0/s1.
What are the key properties of bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate?
bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 475.32 g/mol, XLogP of 4.73, 8 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] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 1217354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).