2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H34N2O9 — CID 3693203

About 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3693203) has the molecular formula C30H34N2O9 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3693203
• Molecular Formula: C30H34N2O9
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)C2c1cc(OC)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34N2O9/c1-16(2)40-10-11-41-30(35)26-17(3)31-21-12-18(20-8-6-7-9-24(20)38-4)14-23(33)28(21)27(26)19-13-22(32(36)37)29(34)25(15-19)39-5/h6-9,13,15-16,18,27,31,34H,10-12,14H2,1-5H3
• InChIKey: CBUKRHRSYAIWNM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 146.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3693203) is 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)C2c1cc(OC)c(O)c([N+](=O)[O-])c1.

What is the InChIKey of 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CBUKRHRSYAIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O9/c1-16(2)40-10-11-41-30(35)26-17(3)31-21-12-18(20-8-6-7-9-24(20)38-4)14-23(33)28(21)27(26)19-13-22(32(36)37)29(34)25(15-19)39-5/h6-9,13,15-16,18,27,31,34H,10-12,14H2,1-5H3.

What are the key properties of 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).