ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

C33H45NO5 — CID 68934975

About ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 68934975) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 68934975
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)C4CCCCC4)ccc32)cc1)OCC
• InChI: InChI=1S/C33H45NO5/c1-5-37-30(32(36)38-6-2)22-24-12-15-27(16-13-24)39-21-20-34-19-18-33(3,4)28-23-26(14-17-29(28)34)31(35)25-10-8-7-9-11-25/h12-17,23,25,30H,5-11,18-22H2,1-4H3
• InChIKey: PTUPXXSWLMSAPS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (CID 68934975) is ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The canonical SMILES for ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)C4CCCCC4)ccc32)cc1)OCC.

What is the InChIKey of ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The InChIKey is PTUPXXSWLMSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-5-37-30(32(36)38-6-2)22-24-12-15-27(16-13-24)39-21-20-34-19-18-33(3,4)28-23-26(14-17-29(28)34)31(35)25-10-8-7-9-11-25/h12-17,23,25,30H,5-11,18-22H2,1-4H3.

What are the key properties of ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?

ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 535.73 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[6-(cyclohexanecarbonyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 68934975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).