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

C27H23ClN2O3 — CID 57402083

IUPACethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(OC)cc1
InChIInChI=1S/C27H23ClN2O3/c1-3-33-27(31)25-23(18-9-11-20(28)12-10-18)17-24(19-7-5-4-6-8-19)30-26(25)29-21-13-15-22(32-2)16-14-21/h4-17H,3H2,1-2H3,(H,29,30)
InChIKeyPPKYJSGSDBLHRU-UHFFFAOYSA-N
MW458.95 g/mol
LogP7.00
Rot. Bonds7

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

ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate (PubChem CID 57402083) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate
PubChem CID57402083
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(OC)cc1
InChIInChI=1S/C27H23ClN2O3/c1-3-33-27(31)25-23(18-9-11-20(28)12-10-18)17-24(19-7-5-4-6-8-19)30-26(25)29-21-13-15-22(32-2)16-14-21/h4-17H,3H2,1-2H3,(H,29,30)
InChIKeyPPKYJSGSDBLHRU-UHFFFAOYSA-N
XLogP7.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate (CID 57402083) is ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate?
The InChIKey is PPKYJSGSDBLHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-3-33-27(31)25-23(18-9-11-20(28)12-10-18)17-24(19-7-5-4-6-8-19)30-26(25)29-21-13-15-22(32-2)16-14-21/h4-17H,3H2,1-2H3,(H,29,30).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(4-methoxyanilino)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 57402083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).