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

C35H37NO8 — CID 7910033

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

2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7910033) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7910033
• Molecular Formula: C35H37NO8
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1O
• InChI: InChI=1S/C35H37NO8/c1-5-42-30-20-23(11-13-27(30)37)33-32(35(39)44-16-15-43-25-9-7-6-8-10-25)21(2)36-26-17-24(18-28(38)34(26)33)22-12-14-29(40-3)31(19-22)41-4/h6-14,19-20,24,33-34,37H,5,15-18H2,1-4H3/t24-,33-,34?/m1/s1
• InChIKey: CRTMDYCCEXWYQX-YGCJXZOVSA-N
• XLogP: 6.01
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7910033) is 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1O.

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

The InChIKey is CRTMDYCCEXWYQX-YGCJXZOVSA-N. The full InChI is InChI=1S/C35H37NO8/c1-5-42-30-20-23(11-13-27(30)37)33-32(35(39)44-16-15-43-25-9-7-6-8-10-25)21(2)36-26-17-24(18-28(38)34(26)33)22-12-14-29(40-3)31(19-22)41-4/h6-14,19-20,24,33-34,37H,5,15-18H2,1-4H3/t24-,33-,34?/m1/s1.

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

2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7910033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).