ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate

C21H18ClN3O — CID 6393227

IUPACethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N\c1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O/c1-3-26-14-24-21-19(12-23)20(16-6-8-17(22)9-7-16)13-25(21)18-10-4-15(2)5-11-18/h4-11,13-14H,3H2,1-2H3/b24-14-
InChIKeyDORQLBNDVSFHRP-OYKKKHCWSA-N
MW363.85 g/mol
LogP5.67
Rot. Bonds5

About ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate

ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate (PubChem CID 6393227) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate
PubChem CID6393227
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Nameethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N\c1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O/c1-3-26-14-24-21-19(12-23)20(16-6-8-17(22)9-7-16)13-25(21)18-10-4-15(2)5-11-18/h4-11,13-14H,3H2,1-2H3/b24-14-
InChIKeyDORQLBNDVSFHRP-OYKKKHCWSA-N
XLogP5.67
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate?
The IUPAC name of ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate (CID 6393227) is ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate.
What is the SMILES notation for ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate?
The canonical SMILES for ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate is CCO/C=N\c1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1.
What is the InChIKey of ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate?
The InChIKey is DORQLBNDVSFHRP-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-3-26-14-24-21-19(12-23)20(16-6-8-17(22)9-7-16)13-25(21)18-10-4-15(2)5-11-18/h4-11,13-14H,3H2,1-2H3/b24-14-.
What are the key properties of ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate?
ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate has a molecular weight of 363.85 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-methylphenyl)pyrrol-2-yl]methanimidate is sourced from PubChem (CID 6393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).