2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H39NO8 — CID 98122949

About 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122949) has the molecular formula C32H39NO8 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122949
• Molecular Formula: C32H39NO8
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O
• InChI: InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3/t22-,30+/m1/s1
• InChIKey: FUOQAYXHADBSHX-RCRUUEGKSA-N
• XLogP: 5.14
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122949) is 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O.

What is the InChIKey of 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FUOQAYXHADBSHX-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3/t22-,30+/m1/s1.

What are the key properties of 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).