N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide

C33H25F3N2O4 — CID 58263959

About N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide

N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 58263959) has the molecular formula C33H25F3N2O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 58263959
• Molecular Formula: C33H25F3N2O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.18
• IUPAC Name: N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F
• InChI: InChI=1S/C33H25F3N2O4/c1-4-32(40)38-26-12-11-20(16-25(26)33(34,35)36)17-28(39)22-8-5-9-23-21(22)7-6-10-29(23)42-30-13-14-37-27-15-19(2)31(41-3)18-24(27)30/h4-16,18H,1,17H2,2-3H3,(H,38,40)
• InChIKey: MCTCKVUCBOKGIS-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 58263959) is N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.

What is the InChIKey of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is MCTCKVUCBOKGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O4/c1-4-32(40)38-26-12-11-20(16-25(26)33(34,35)36)17-28(39)22-8-5-9-23-21(22)7-6-10-29(23)42-30-13-14-37-27-15-19(2)31(41-3)18-24(27)30/h4-16,18H,1,17H2,2-3H3,(H,38,40).

What are the key properties of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?

N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 570.57 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58263959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).