methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate

C20H12Cl2N4O3 — CID 168548507

IUPACmethyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C20H12Cl2N4O3/c1-28-20(27)18-17(24)11(8-23)9-26(18)12-3-5-16-15(7-12)25-19(29-16)10-2-4-13(21)14(22)6-10/h2-7,9H,24H2,1H3
InChIKeyAWCHGJAFOOSQQB-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.83
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate (PubChem CID 168548507) has the molecular formula C20H12Cl2N4O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
PubChem CID168548507
Molecular FormulaC20H12Cl2N4O3
Molecular Weight427.25 g/mol
Exact Mass426.03
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C20H12Cl2N4O3/c1-28-20(27)18-17(24)11(8-23)9-26(18)12-3-5-16-15(7-12)25-19(29-16)10-2-4-13(21)14(22)6-10/h2-7,9H,24H2,1H3
InChIKeyAWCHGJAFOOSQQB-UHFFFAOYSA-N
XLogP4.83
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548888
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
CID 168547229
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168547290
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate (CID 168548507) is methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate?
The InChIKey is AWCHGJAFOOSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O3/c1-28-20(27)18-17(24)11(8-23)9-26(18)12-3-5-16-15(7-12)25-19(29-16)10-2-4-13(21)14(22)6-10/h2-7,9H,24H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).