2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H28N2O8S — CID 3973785

About 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3973785) has the molecular formula C30H28N2O8S and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3973785
• Molecular Formula: C30H28N2O8S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C30H28N2O8S/c1-17-26(30(35)40-11-10-39-20-7-4-3-5-8-20)27(19-14-22(32(36)37)29(34)24(16-19)38-2)28-21(31-17)13-18(15-23(28)33)25-9-6-12-41-25/h3-9,12,14,16,18,27,31,34H,10-11,13,15H2,1-2H3
• InChIKey: XZRLNDZJAIVZRH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.35
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-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3973785) is 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)cc([N+](=O)[O-])c1O.

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

The InChIKey is XZRLNDZJAIVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8S/c1-17-26(30(35)40-11-10-39-20-7-4-3-5-8-20)27(19-14-22(32(36)37)29(34)24(16-19)38-2)28-21(31-17)13-18(15-23(28)33)25-9-6-12-41-25/h3-9,12,14,16,18,27,31,34H,10-11,13,15H2,1-2H3.

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

2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3973785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).