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

C19H13Cl2N3O3 — CID 168547504

IUPACmethyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H13Cl2N3O3/c1-26-19(25)18-17(23)11(9-22)10-24(18)13-5-6-16(15(21)8-13)27-14-4-2-3-12(20)7-14/h2-8,10H,23H2,1H3
InChIKeyFIBAGDYDKSRMSN-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.82
Rot. Bonds4

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

methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547504) has the molecular formula C19H13Cl2N3O3 and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547504
Molecular FormulaC19H13Cl2N3O3
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Namemethyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H13Cl2N3O3/c1-26-19(25)18-17(23)11(9-22)10-24(18)13-5-6-16(15(21)8-13)27-14-4-2-3-12(20)7-14/h2-8,10H,23H2,1H3
InChIKeyFIBAGDYDKSRMSN-UHFFFAOYSA-N
XLogP4.82
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547504) is methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FIBAGDYDKSRMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3/c1-26-19(25)18-17(23)11(9-22)10-24(18)13-5-6-16(15(21)8-13)27-14-4-2-3-12(20)7-14/h2-8,10H,23H2,1H3.
What are the key properties of methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 402.24 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).