1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

C35H28F3NO4 — CID 58263803

About 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (PubChem CID 58263803) has the molecular formula C35H28F3NO4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
• PubChem CID: 58263803
• Molecular Formula: C35H28F3NO4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.20
• IUPAC Name: 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
• SMILES: COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(F)(F)F)c(C(=O)C=C(C)C)c5)cccc34)ccnc2cc1C
• InChI: InChI=1S/C35H28F3NO4/c1-20(2)15-30(40)26-17-22(11-12-28(26)35(36,37)38)18-31(41)24-8-5-9-25-23(24)7-6-10-32(25)43-33-13-14-39-29-16-21(3)34(42-4)19-27(29)33/h5-17,19H,18H2,1-4H3
• InChIKey: HEXOARUPZOODTR-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
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 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?

The IUPAC name of 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (CID 58263803) is 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.

What is the SMILES notation for 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?

The canonical SMILES for 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(F)(F)F)c(C(=O)C=C(C)C)c5)cccc34)ccnc2cc1C.

What is the InChIKey of 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?

The InChIKey is HEXOARUPZOODTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3NO4/c1-20(2)15-30(40)26-17-22(11-12-28(26)35(36,37)38)18-31(41)24-8-5-9-25-23(24)7-6-10-32(25)43-33-13-14-39-29-16-21(3)34(42-4)19-27(29)33/h5-17,19H,18H2,1-4H3.

What are the key properties of 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?

1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one has a molecular weight of 583.61 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 58263803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).