ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate

C30H38N2O3 — CID 143426795

About ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate

ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate (PubChem CID 143426795) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate
• PubChem CID: 143426795
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC(C)c2ccc3c(c2)C(C)CCC3(C)C)cc1)c1nccn1C
• InChI: InChI=1S/C30H38N2O3/c1-7-34-28(33)19-26(29-31-16-17-32(29)6)22-8-11-24(12-9-22)35-21(3)23-10-13-27-25(18-23)20(2)14-15-30(27,4)5/h8-13,16-18,20-21,26H,7,14-15,19H2,1-6H3
• InChIKey: JTQYUQMCVXJXSZ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate (CID 143426795) is ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate is CCOC(=O)CC(c1ccc(OC(C)c2ccc3c(c2)C(C)CCC3(C)C)cc1)c1nccn1C.

What is the InChIKey of ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate?

The InChIKey is JTQYUQMCVXJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-7-34-28(33)19-26(29-31-16-17-32(29)6)22-8-11-24(12-9-22)35-21(3)23-10-13-27-25(18-23)20(2)14-15-30(27,4)5/h8-13,16-18,20-21,26H,7,14-15,19H2,1-6H3.

What are the key properties of ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate?

ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate has a molecular weight of 474.65 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 143426795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).