cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H46N2O4 — CID 145016168

About cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145016168) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145016168
• Molecular Formula: C35H46N2O4
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.35
• IUPAC Name: cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: C1CC1.CCOc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN(CC)CC)c(C)cn1
• InChI: InChI=1S/C32H40N2O4.C3H6/c1-6-34(7-2)20-26-17-25(11-13-27(26)28-18-31(37-8-3)33-19-22(28)5)29-14-12-24-10-9-23(16-30(24)38-29)15-21(4)32(35)36;1-2-3-1/h9-11,13,16-19,21,29H,6-8,12,14-15,20H2,1-5H3,(H,35,36);1-3H2
• InChIKey: PVXWJWJHOAQNTE-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145016168) is cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C1CC1.CCOc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN(CC)CC)c(C)cn1.

What is the InChIKey of cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is PVXWJWJHOAQNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4.C3H6/c1-6-34(7-2)20-26-17-25(11-13-27(26)28-18-31(37-8-3)33-19-22(28)5)29-14-12-24-10-9-23(16-30(24)38-29)15-21(4)32(35)36;1-2-3-1/h9-11,13,16-19,21,29H,6-8,12,14-15,20H2,1-5H3,(H,35,36);1-3H2.

What are the key properties of cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 558.76 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145016168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).