ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate

C29H24Cl2N4O4 — CID 58799332

IUPACethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3nncn3C)ccc21
InChIInChI=1S/C29H24Cl2N4O4/c1-3-39-27(37)16-35-25-12-9-20(14-24(25)23(15-26(35)36)18-5-4-6-22(31)13-18)29(38,28-33-32-17-34(28)2)19-7-10-21(30)11-8-19/h4-15,17,38H,3,16H2,1-2H3
InChIKeyAIUKDRLBIWLWCR-UHFFFAOYSA-N
MW563.44 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate

ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate (PubChem CID 58799332) has the molecular formula C29H24Cl2N4O4 and a molecular weight of 563.44 g/mol. Its IUPAC name is ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate
PubChem CID58799332
Molecular FormulaC29H24Cl2N4O4
Molecular Weight563.44 g/mol
Exact Mass562.12
IUPAC Nameethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3nncn3C)ccc21
InChIInChI=1S/C29H24Cl2N4O4/c1-3-39-27(37)16-35-25-12-9-20(14-24(25)23(15-26(35)36)18-5-4-6-22(31)13-18)29(38,28-33-32-17-34(28)2)19-7-10-21(30)11-8-19/h4-15,17,38H,3,16H2,1-2H3
InChIKeyAIUKDRLBIWLWCR-UHFFFAOYSA-N
XLogP4.95
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate (CID 58799332) is ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate is CCOC(=O)Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3nncn3C)ccc21.
What is the InChIKey of ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate?
The InChIKey is AIUKDRLBIWLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O4/c1-3-39-27(37)16-35-25-12-9-20(14-24(25)23(15-26(35)36)18-5-4-6-22(31)13-18)29(38,28-33-32-17-34(28)2)19-7-10-21(30)11-8-19/h4-15,17,38H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate?
ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate has a molecular weight of 563.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxoquinolin-1-yl]acetate is sourced from PubChem (CID 58799332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).