methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate

C20H16ClN3O4 — CID 168548317

IUPACmethyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C20H16ClN3O4/c1-27-20(26)19-18(23)13(9-22)10-24(19)15-4-7-17(12(8-15)11-25)28-16-5-2-14(21)3-6-16/h2-8,10,25H,11,23H2,1H3
InChIKeyNKJSAHPYNRMQPI-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548317) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548317
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Namemethyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C20H16ClN3O4/c1-27-20(26)19-18(23)13(9-22)10-24(19)15-4-7-17(12(8-15)11-25)28-16-5-2-14(21)3-6-16/h2-8,10,25H,11,23H2,1H3
InChIKeyNKJSAHPYNRMQPI-UHFFFAOYSA-N
XLogP3.66
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549731
methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547198
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548317) is methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(Cl)cc2)c(CO)c1.
What is the InChIKey of methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is NKJSAHPYNRMQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-27-20(26)19-18(23)13(9-22)10-24(19)15-4-7-17(12(8-15)11-25)28-16-5-2-14(21)3-6-16/h2-8,10,25H,11,23H2,1H3.
What are the key properties of methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).