benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H27NO3 — CID 154057756

About benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 154057756) has the molecular formula C32H27NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 154057756
• Molecular Formula: C32H27NO3
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.20
• IUPAC Name: benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2c3ccccc3cc3ccccc23)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C32H27NO3/c1-20-28(32(35)36-19-21-10-3-2-4-11-21)31(30-26(33-20)16-9-17-27(30)34)29-24-14-7-5-12-22(24)18-23-13-6-8-15-25(23)29/h2-8,10-15,18,31,33H,9,16-17,19H2,1H3
• InChIKey: QKJBRQFFKWSWGD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 154057756) is benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2c3ccccc3cc3ccccc23)C2=C(CCCC2=O)N1.

What is the InChIKey of benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is QKJBRQFFKWSWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO3/c1-20-28(32(35)36-19-21-10-3-2-4-11-21)31(30-26(33-20)16-9-17-27(30)34)29-24-14-7-5-12-22(24)18-23-13-6-8-15-25(23)29/h2-8,10-15,18,31,33H,9,16-17,19H2,1H3.

What are the key properties of benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 154057756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).