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

C28H29ClFNO5 — CID 1107491

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

propan-2-yl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1107491) has the molecular formula C28H29ClFNO5 and a molecular weight of 513.99 g/mol. Its IUPAC name is propan-2-yl (4R,7S)-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: propan-2-yl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1107491
• Molecular Formula: C28H29ClFNO5
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.17
• IUPAC Name: propan-2-yl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2c(F)cccc2Cl)cc1OC
• InChI: InChI=1S/C28H29ClFNO5/c1-14(2)36-28(33)24-15(3)31-20-11-17(16-9-10-22(34-4)23(13-16)35-5)12-21(32)26(20)27(24)25-18(29)7-6-8-19(25)30/h6-10,13-14,17,27,31H,11-12H2,1-5H3/t17-,27+/m0/s1
• InChIKey: WOOMQLRUQCCGDK-CBZJRKILSA-N
• XLogP: 5.81
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,7S)-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 propan-2-yl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1107491) is propan-2-yl (4R,7S)-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 propan-2-yl (4R,7S)-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 propan-2-yl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2c(F)cccc2Cl)cc1OC.

What is the InChIKey of propan-2-yl (4R,7S)-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 WOOMQLRUQCCGDK-CBZJRKILSA-N. The full InChI is InChI=1S/C28H29ClFNO5/c1-14(2)36-28(33)24-15(3)31-20-11-17(16-9-10-22(34-4)23(13-16)35-5)12-21(32)26(20)27(24)25-18(29)7-6-8-19(25)30/h6-10,13-14,17,27,31H,11-12H2,1-5H3/t17-,27+/m0/s1.

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

propan-2-yl (4R,7S)-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 513.99 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R,7S)-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 1107491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).