ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate

C27H23ClN2O2 — CID 57395094

IUPACethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C27H23ClN2O2/c1-3-32-27(31)25-23(19-11-13-21(28)14-12-19)17-24(20-7-5-4-6-8-20)30-26(25)29-22-15-9-18(2)10-16-22/h4-17H,3H2,1-2H3,(H,29,30)
InChIKeySWXSXXCCJPDLRB-UHFFFAOYSA-N
MW442.95 g/mol
LogP7.30
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate (PubChem CID 57395094) has the molecular formula C27H23ClN2O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate
PubChem CID57395094
Molecular FormulaC27H23ClN2O2
Molecular Weight442.95 g/mol
Exact Mass442.14
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C27H23ClN2O2/c1-3-32-27(31)25-23(19-11-13-21(28)14-12-19)17-24(20-7-5-4-6-8-20)30-26(25)29-22-15-9-18(2)10-16-22/h4-17H,3H2,1-2H3,(H,29,30)
InChIKeySWXSXXCCJPDLRB-UHFFFAOYSA-N
XLogP7.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate (CID 57395094) is ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate?
The InChIKey is SWXSXXCCJPDLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2/c1-3-32-27(31)25-23(19-11-13-21(28)14-12-19)17-24(20-7-5-4-6-8-20)30-26(25)29-22-15-9-18(2)10-16-22/h4-17H,3H2,1-2H3,(H,29,30).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate has a molecular weight of 442.95 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 57395094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).