3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol

C28H31NO3 — CID 58506236

About 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol

3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol (PubChem CID 58506236) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol.

Molecular Properties

• Compound Name: 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol
• PubChem CID: 58506236
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol
• SMILES: COc1ccccc1CCc1c(-c2ccc(O)cc2OC)ccc2c1C(C)=CC(C)(C)N2
• InChI: InChI=1S/C28H31NO3/c1-18-17-28(2,3)29-24-15-14-21(22-13-11-20(30)16-26(22)32-5)23(27(18)24)12-10-19-8-6-7-9-25(19)31-4/h6-9,11,13-17,29-30H,10,12H2,1-5H3
• InChIKey: NPHIZHOQMXRWPF-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol?

The IUPAC name of 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol (CID 58506236) is 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol.

What is the SMILES notation for 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol?

The canonical SMILES for 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol is COc1ccccc1CCc1c(-c2ccc(O)cc2OC)ccc2c1C(C)=CC(C)(C)N2.

What is the InChIKey of 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol?

The InChIKey is NPHIZHOQMXRWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-18-17-28(2,3)29-24-15-14-21(22-13-11-20(30)16-26(22)32-5)23(27(18)24)12-10-19-8-6-7-9-25(19)31-4/h6-9,11,13-17,29-30H,10,12H2,1-5H3.

What are the key properties of 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol?

3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol has a molecular weight of 429.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol is sourced from PubChem (CID 58506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).