[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

C27H31Cl2NO3 — CID 66631576

IUPAC[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c(C(COC(=O)C(C)(C)C)OC(C)(C)C)c(Cl)cc2n1
InChIInChI=1S/C27H31Cl2NO3/c1-16-8-13-19-21(30-16)14-20(29)24(23(19)17-9-11-18(28)12-10-17)22(33-27(5,6)7)15-32-25(31)26(2,3)4/h8-14,22H,15H2,1-7H3
InChIKeyZXKCAMCRSYLZFE-UHFFFAOYSA-N
MW488.46 g/mol
LogP7.96
Rot. Bonds5

About [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631576) has the molecular formula C27H31Cl2NO3 and a molecular weight of 488.46 g/mol. Its IUPAC name is [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
PubChem CID66631576
Molecular FormulaC27H31Cl2NO3
Molecular Weight488.46 g/mol
Exact Mass487.17
IUPAC Name[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c(C(COC(=O)C(C)(C)C)OC(C)(C)C)c(Cl)cc2n1
InChIInChI=1S/C27H31Cl2NO3/c1-16-8-13-19-21(30-16)14-20(29)24(23(19)17-9-11-18(28)12-10-17)22(33-27(5,6)7)15-32-25(31)26(2,3)4/h8-14,22H,15H2,1-7H3
InChIKeyZXKCAMCRSYLZFE-UHFFFAOYSA-N
XLogP7.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631576) is [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1ccc2c(-c3ccc(Cl)cc3)c(C(COC(=O)C(C)(C)C)OC(C)(C)C)c(Cl)cc2n1.
What is the InChIKey of [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is ZXKCAMCRSYLZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO3/c1-16-8-13-19-21(30-16)14-20(29)24(23(19)17-9-11-18(28)12-10-17)22(33-27(5,6)7)15-32-25(31)26(2,3)4/h8-14,22H,15H2,1-7H3.
What are the key properties of [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 488.46 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).