dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

C23H23ClO7S — CID 11798881

IUPACdimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C23H23ClO7S/c1-29-20-10-7-15(11-19(20)24)18-13-23(21(25)30-2,22(26)31-3)12-17(18)14-5-8-16(9-6-14)32(4,27)28/h5-11H,12-13H2,1-4H3
InChIKeyXKQGTRVYEVBXMJ-UHFFFAOYSA-N
MW478.95 g/mol
LogP3.79
Rot. Bonds6

About dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11798881) has the molecular formula C23H23ClO7S and a molecular weight of 478.95 g/mol. Its IUPAC name is dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID11798881
Molecular FormulaC23H23ClO7S
Molecular Weight478.95 g/mol
Exact Mass478.09
IUPAC Namedimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C23H23ClO7S/c1-29-20-10-7-15(11-19(20)24)18-13-23(21(25)30-2,22(26)31-3)12-17(18)14-5-8-16(9-6-14)32(4,27)28/h5-11H,12-13H2,1-4H3
InChIKeyXKQGTRVYEVBXMJ-UHFFFAOYSA-N
XLogP3.79
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 11798881) is dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is XKQGTRVYEVBXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO7S/c1-29-20-10-7-15(11-19(20)24)18-13-23(21(25)30-2,22(26)31-3)12-17(18)14-5-8-16(9-6-14)32(4,27)28/h5-11H,12-13H2,1-4H3.
What are the key properties of dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 478.95 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11798881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).