2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C35H35NO8 — CID 98182912

About 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98182912) has the molecular formula C35H35NO8 and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98182912
• Molecular Formula: C35H35NO8
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.24
• IUPAC Name: 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1
• InChI: InChI=1S/C35H35NO8/c1-21-31(35(39)44-17-16-43-26-8-6-5-7-9-26)32(22-10-12-23(13-11-22)34(38)42-4)33-27(36-21)18-25(19-28(33)37)24-14-15-29(40-2)30(20-24)41-3/h5-15,20,25,32,36H,16-19H2,1-4H3/t25-,32+/m1/s1
• InChIKey: ZCIBPDLQUXDVRG-GOXGLGGOSA-N
• XLogP: 5.47
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	5.47
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-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98182912) is 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1.

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

The InChIKey is ZCIBPDLQUXDVRG-GOXGLGGOSA-N. The full InChI is InChI=1S/C35H35NO8/c1-21-31(35(39)44-17-16-43-26-8-6-5-7-9-26)32(22-10-12-23(13-11-22)34(38)42-4)33-27(36-21)18-25(19-28(33)37)24-14-15-29(40-2)30(20-24)41-3/h5-15,20,25,32,36H,16-19H2,1-4H3/t25-,32+/m1/s1.

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

2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 5.47, 10 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-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98182912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).