methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate

C22H18ClN3O5 — CID 168546272

IUPACmethyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC)c(OC)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-29-17-8-15(21(27)12-4-6-14(23)7-5-12)16(9-18(17)30-2)26-11-13(10-24)19(25)20(26)22(28)31-3/h4-9,11H,25H2,1-3H3
InChIKeyAQTHIEXRYYJWJW-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546272) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546272
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Namemethyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC)c(OC)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-29-17-8-15(21(27)12-4-6-14(23)7-5-12)16(9-18(17)30-2)26-11-13(10-24)19(25)20(26)22(28)31-3/h4-9,11H,25H2,1-3H3
InChIKeyAQTHIEXRYYJWJW-UHFFFAOYSA-N
XLogP3.62
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate (CID 168546272) is methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(OC)c(OC)cc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is AQTHIEXRYYJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-29-17-8-15(21(27)12-4-6-14(23)7-5-12)16(9-18(17)30-2)26-11-13(10-24)19(25)20(26)22(28)31-3/h4-9,11H,25H2,1-3H3.
What are the key properties of methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 439.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).