benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H29NO4 — CID 2847666

About benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847666) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2847666
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(C)C)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C27H29NO4/c1-17(2)32-23-15-8-7-12-20(23)25-24(27(30)31-16-19-10-5-4-6-11-19)18(3)28-21-13-9-14-22(29)26(21)25/h4-8,10-12,15,17,25,28H,9,13-14,16H2,1-3H3
• InChIKey: DJZBLXGFFYGOPQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847666) is benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(C)C)C2=C(CCCC2=O)N1.

What is the InChIKey of benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is DJZBLXGFFYGOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17(2)32-23-15-8-7-12-20(23)25-24(27(30)31-16-19-10-5-4-6-11-19)18(3)28-21-13-9-14-22(29)26(21)25/h4-8,10-12,15,17,25,28H,9,13-14,16H2,1-3H3.

What are the key properties of benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).