2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide

C21H21ClN2O5 — CID 78327900

IUPAC2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide
SMILESCOC1=CC=C(OC)C2C=C(CCNC(=O)COc3ccc(Cl)cc3)C(=O)N=C12
InChIInChI=1S/C21H21ClN2O5/c1-27-17-7-8-18(28-2)20-16(17)11-13(21(26)24-20)9-10-23-19(25)12-29-15-5-3-14(22)4-6-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyDUILENDURXYVCK-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.82
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide (PubChem CID 78327900) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide
PubChem CID78327900
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide
SMILESCOC1=CC=C(OC)C2C=C(CCNC(=O)COc3ccc(Cl)cc3)C(=O)N=C12
InChIInChI=1S/C21H21ClN2O5/c1-27-17-7-8-18(28-2)20-16(17)11-13(21(26)24-20)9-10-23-19(25)12-29-15-5-3-14(22)4-6-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyDUILENDURXYVCK-UHFFFAOYSA-N
XLogP2.82
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide (CID 78327900) is 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide is COC1=CC=C(OC)C2C=C(CCNC(=O)COc3ccc(Cl)cc3)C(=O)N=C12.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide?
The InChIKey is DUILENDURXYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-27-17-7-8-18(28-2)20-16(17)11-13(21(26)24-20)9-10-23-19(25)12-29-15-5-3-14(22)4-6-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide has a molecular weight of 416.86 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]acetamide is sourced from PubChem (CID 78327900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).