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

C28H28ClNO5 — CID 2863387

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

butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863387) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2863387
• Molecular Formula: C28H28ClNO5
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.17
• IUPAC Name: butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C28H28ClNO5/c1-4-15(2)35-28(32)25-16(3)30-21-10-18(17-8-6-5-7-9-17)11-22(31)27(21)26(25)19-12-23-24(13-20(19)29)34-14-33-23/h5-9,12-13,15,18,26,30H,4,10-11,14H2,1-3H3
• InChIKey: BUPHCGUYSWBRJK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863387) is butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc2c(cc1Cl)OCO2.

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

The InChIKey is BUPHCGUYSWBRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-4-15(2)35-28(32)25-16(3)30-21-10-18(17-8-6-5-7-9-17)11-22(31)27(21)26(25)19-12-23-24(13-20(19)29)34-14-33-23/h5-9,12-13,15,18,26,30H,4,10-11,14H2,1-3H3.

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

butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).