dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate

C20H16ClNO4 — CID 3850963

IUPACdimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C20H16ClNO4/c1-25-19(23)16-12-22(15-6-4-3-5-7-15)18(17(16)20(24)26-2)13-8-10-14(21)11-9-13/h3-12H,1-2H3
InChIKeyYNQUNXSCEWTLMC-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.37
Rot. Bonds4

About dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate

dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate (PubChem CID 3850963) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate
PubChem CID3850963
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namedimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C20H16ClNO4/c1-25-19(23)16-12-22(15-6-4-3-5-7-15)18(17(16)20(24)26-2)13-8-10-14(21)11-9-13/h3-12H,1-2H3
InChIKeyYNQUNXSCEWTLMC-UHFFFAOYSA-N
XLogP4.37
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(4-chlorophenyl)furan-3,4-dicarboxylate
CID 11770872
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
methyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 122364002
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
CID 164747513
methyl 4,5-bis(4-chlorophenyl)-1-(2-hydroxyethyl)pyrrole-3-carboxylate
CID 70383305
methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate
CID 164575604
dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
CID 46895467
ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate
CID 177440718
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
chlorosulfonyl 5-(4-chlorophenyl)-4-ethyl-2-methyl-1-phenylpyrrole-3-carboxylate
CID 91872837

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate (CID 3850963) is dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate is COC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is YNQUNXSCEWTLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-25-19(23)16-12-22(15-6-4-3-5-7-15)18(17(16)20(24)26-2)13-8-10-14(21)11-9-13/h3-12H,1-2H3.
What are the key properties of dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate?
dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 369.80 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 3850963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).