dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate

C21H18ClNO5 — CID 139216437

IUPACdimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C21H18ClNO5/c1-26-16-10-4-13(5-11-16)18-12-17(20(24)27-2)19(21(25)28-3)23(18)15-8-6-14(22)7-9-15/h4-12H,1-3H3
InChIKeyXNWMXQZUTVBNMB-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.38
Rot. Bonds5

About dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate

dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate (PubChem CID 139216437) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate
PubChem CID139216437
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namedimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C21H18ClNO5/c1-26-16-10-4-13(5-11-16)18-12-17(20(24)27-2)19(21(25)28-3)23(18)15-8-6-14(22)7-9-15/h4-12H,1-3H3
InChIKeyXNWMXQZUTVBNMB-UHFFFAOYSA-N
XLogP4.38
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
CID 139181936
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
1-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-methylpyridin-2-one
CID 13416517
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate (CID 139216437) is dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate is COC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(Cl)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate?
The InChIKey is XNWMXQZUTVBNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-26-16-10-4-13(5-11-16)18-12-17(20(24)27-2)19(21(25)28-3)23(18)15-8-6-14(22)7-9-15/h4-12H,1-3H3.
What are the key properties of dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate?
dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate has a molecular weight of 399.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 139216437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).