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

C29H31ClFNO5 — CID 51667236

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

[(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51667236) has the molecular formula C29H31ClFNO5 and a molecular weight of 528.02 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51667236
• Molecular Formula: C29H31ClFNO5
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.19
• IUPAC Name: [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl
• InChI: InChI=1S/C29H31ClFNO5/c1-6-15(2)37-29(34)25-16(3)32-21-12-18(17-10-11-23(35-4)24(14-17)36-5)13-22(33)27(21)28(25)26-19(30)8-7-9-20(26)31/h7-11,14-15,18,28,32H,6,12-13H2,1-5H3/t15-,18-,28-/m1/s1
• InChIKey: NEHQATIQRQHWAI-NOVJBRECSA-N
• XLogP: 6.20
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51667236) is [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl.

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

The InChIKey is NEHQATIQRQHWAI-NOVJBRECSA-N. The full InChI is InChI=1S/C29H31ClFNO5/c1-6-15(2)37-29(34)25-16(3)32-21-12-18(17-10-11-23(35-4)24(14-17)36-5)13-22(33)27(21)28(25)26-19(30)8-7-9-20(26)31/h7-11,14-15,18,28,32H,6,12-13H2,1-5H3/t15-,18-,28-/m1/s1.

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

[(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 528.02 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).