butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31ClN2O7 — CID 3139522

About butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3139522) has the molecular formula C29H31ClN2O7 and a molecular weight of 555.03 g/mol. Its IUPAC name is butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3139522
• Molecular Formula: C29H31ClN2O7
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.18
• IUPAC Name: butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C29H31ClN2O7/c1-6-15(2)39-29(34)26-16(3)31-22-11-18(17-7-10-24(37-4)25(13-17)38-5)12-23(33)28(22)27(26)20-14-19(32(35)36)8-9-21(20)30/h7-10,13-15,18,27,31H,6,11-12H2,1-5H3
• InChIKey: UGZZBXWROMETLB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3139522) is butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is UGZZBXWROMETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O7/c1-6-15(2)39-29(34)26-16(3)31-22-11-18(17-7-10-24(37-4)25(13-17)38-5)12-23(33)28(22)27(26)20-14-19(32(35)36)8-9-21(20)30/h7-10,13-15,18,27,31H,6,11-12H2,1-5H3.

What are the key properties of butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 555.03 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3139522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).