[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C35H30N2O4 — CID 98420140

About [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98420140) has the molecular formula C35H30N2O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98420140
• Molecular Formula: C35H30N2O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.22
• IUPAC Name: [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c2ccccc2)c1
• InChI: InChI=1S/C35H30N2O4/c1-22-18-23(2)20-26(19-22)36-34(38)33(24-10-4-3-5-11-24)41-35(39)31-28-14-6-7-16-30(28)37-32-25(12-8-15-29(31)32)21-27-13-9-17-40-27/h3-7,9-11,13-14,16-21,33H,8,12,15H2,1-2H3,(H,36,38)/b25-21-/t33-/m0/s1
• InChIKey: RPHHPQPTIIWZSD-DZFQYEJWSA-N
• XLogP: 7.86
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98420140) is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c2ccccc2)c1.

What is the InChIKey of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is RPHHPQPTIIWZSD-DZFQYEJWSA-N. The full InChI is InChI=1S/C35H30N2O4/c1-22-18-23(2)20-26(19-22)36-34(38)33(24-10-4-3-5-11-24)41-35(39)31-28-14-6-7-16-30(28)37-32-25(12-8-15-29(31)32)21-27-13-9-17-40-27/h3-7,9-11,13-14,16-21,33H,8,12,15H2,1-2H3,(H,36,38)/b25-21-/t33-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98420140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).