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

C23H25ClN2O5 — CID 78344901

IUPAC2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide
SMILESCOC1=CC=C(OC)C2C=C(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)C(=O)N=C12
InChIInChI=1S/C23H25ClN2O5/c1-23(2,31-16-7-5-15(24)6-8-16)22(28)25-12-11-14-13-17-18(29-3)9-10-19(30-4)20(17)26-21(14)27/h5-10,13,17H,11-12H2,1-4H3,(H,25,28)
InChIKeyNYRVFSAJNDNMEU-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.60
Rot. Bonds8

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

2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide (PubChem CID 78344901) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide
PubChem CID78344901
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide
SMILESCOC1=CC=C(OC)C2C=C(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)C(=O)N=C12
InChIInChI=1S/C23H25ClN2O5/c1-23(2,31-16-7-5-15(24)6-8-16)22(28)25-12-11-14-13-17-18(29-3)9-10-19(30-4)20(17)26-21(14)27/h5-10,13,17H,11-12H2,1-4H3,(H,25,28)
InChIKeyNYRVFSAJNDNMEU-UHFFFAOYSA-N
XLogP3.60
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.60
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]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide (CID 78344901) is 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide is COC1=CC=C(OC)C2C=C(CCNC(=O)C(C)(C)Oc3ccc(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]-2-methylpropanamide?
The InChIKey is NYRVFSAJNDNMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-23(2,31-16-7-5-15(24)6-8-16)22(28)25-12-11-14-13-17-18(29-3)9-10-19(30-4)20(17)26-21(14)27/h5-10,13,17H,11-12H2,1-4H3,(H,25,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-(5,8-dimethoxy-2-oxo-4aH-quinolin-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 444.92 g/mol, XLogP of 3.60, 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]-2-methylpropanamide is sourced from PubChem (CID 78344901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).