[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

C35H32Cl2N2O5 — CID 98397487

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98397487) has the molecular formula C35H32Cl2N2O5 and a molecular weight of 631.56 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98397487
• Molecular Formula: C35H32Cl2N2O5
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.17
• IUPAC Name: [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)C[C@@H](C(C)(C)C)C2)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H32Cl2N2O5/c1-19(33(40)39-28-11-10-23(36)17-26(28)37)44-34(41)31-24-7-5-6-8-27(24)38-32-21(15-22(16-25(31)32)35(2,3)4)13-20-9-12-29-30(14-20)43-18-42-29/h5-14,17,19,22H,15-16,18H2,1-4H3,(H,39,40)/b21-13-/t19-,22+/m0/s1
• InChIKey: NECGQRWOAFKWBP-CIYPURDQSA-N
• XLogP: 8.60
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 98397487) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)C[C@@H](C(C)(C)C)C2)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is NECGQRWOAFKWBP-CIYPURDQSA-N. The full InChI is InChI=1S/C35H32Cl2N2O5/c1-19(33(40)39-28-11-10-23(36)17-26(28)37)44-34(41)31-24-7-5-6-8-27(24)38-32-21(15-22(16-25(31)32)35(2,3)4)13-20-9-12-29-30(14-20)43-18-42-29/h5-14,17,19,22H,15-16,18H2,1-4H3,(H,39,40)/b21-13-/t19-,22+/m0/s1.

What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 631.56 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98397487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).