6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one

C67H66ClFN4O4 — CID 159076846

About 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one

6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 159076846) has the molecular formula C67H66ClFN4O4 and a molecular weight of 1045.74 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 159076846
• Molecular Formula: C67H66ClFN4O4
• Molecular Weight: 1045.74 g/mol
• Exact Mass: 1044.48
• IUPAC Name: 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: C.Cc1c(-c2ccnc(Cl)c2)ccc2c1CCCC2=O.Cc1c(-c2cncc(F)c2)ccc2c1CCCC2=O.Cc1cc(-c2ccc3c(c2C)CCCC3=O)ccn1.Cc1cncc(-c2ccc3c(c2C)CCCC3=O)c1
• InChI: InChI=1S/2C17H17NO.C16H14ClNO.C16H14FNO.CH4/c1-11-8-13(10-18-9-11)14-6-7-16-15(12(14)2)4-3-5-17(16)19;1-11-10-13(8-9-18-11)14-6-7-16-15(12(14)2)4-3-5-17(16)19;1-10-12(11-7-8-18-16(17)9-11)5-6-14-13(10)3-2-4-15(14)19;1-10-13(11-7-12(17)9-18-8-11)5-6-15-14(10)3-2-4-16(15)19;/h2*6-10H,3-5H2,1-2H3;2*5-9H,2-4H2,1H3;1H4
• InChIKey: KAIXOJSSMBIVQC-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 119.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.74
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one (CID 159076846) is 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one is C.Cc1c(-c2ccnc(Cl)c2)ccc2c1CCCC2=O.Cc1c(-c2cncc(F)c2)ccc2c1CCCC2=O.Cc1cc(-c2ccc3c(c2C)CCCC3=O)ccn1.Cc1cncc(-c2ccc3c(c2C)CCCC3=O)c1.

What is the InChIKey of 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is KAIXOJSSMBIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17NO.C16H14ClNO.C16H14FNO.CH4/c1-11-8-13(10-18-9-11)14-6-7-16-15(12(14)2)4-3-5-17(16)19;1-11-10-13(8-9-18-11)14-6-7-16-15(12(14)2)4-3-5-17(16)19;1-10-12(11-7-8-18-16(17)9-11)5-6-14-13(10)3-2-4-15(14)19;1-10-13(11-7-12(17)9-18-8-11)5-6-15-14(10)3-2-4-16(15)19;/h2*6-10H,3-5H2,1-2H3;2*5-9H,2-4H2,1H3;1H4.

What are the key properties of 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one?

6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 1045.74 g/mol, XLogP of 16.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;methane;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(5-methyl-3-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 159076846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).