ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate

C26H19Cl3N2O2 — CID 57398628

IUPACethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N2O2/c1-2-33-26(32)24-20(17-8-13-21(28)22(29)14-17)15-23(16-6-4-3-5-7-16)31-25(24)30-19-11-9-18(27)10-12-19/h3-15H,2H2,1H3,(H,30,31)
InChIKeyDNDXTNYTGJSTRB-UHFFFAOYSA-N
MW497.81 g/mol
LogP8.30
Rot. Bonds6

About ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate

ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate (PubChem CID 57398628) has the molecular formula C26H19Cl3N2O2 and a molecular weight of 497.81 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate
PubChem CID57398628
Molecular FormulaC26H19Cl3N2O2
Molecular Weight497.81 g/mol
Exact Mass496.05
IUPAC Nameethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N2O2/c1-2-33-26(32)24-20(17-8-13-21(28)22(29)14-17)15-23(16-6-4-3-5-7-16)31-25(24)30-19-11-9-18(27)10-12-19/h3-15H,2H2,1H3,(H,30,31)
InChIKeyDNDXTNYTGJSTRB-UHFFFAOYSA-N
XLogP8.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate (CID 57398628) is ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate?
The InChIKey is DNDXTNYTGJSTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O2/c1-2-33-26(32)24-20(17-8-13-21(28)22(29)14-17)15-23(16-6-4-3-5-7-16)31-25(24)30-19-11-9-18(27)10-12-19/h3-15H,2H2,1H3,(H,30,31).
What are the key properties of ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate?
ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate has a molecular weight of 497.81 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-4-(3,4-dichlorophenyl)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 57398628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).