[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C30H22ClN3O7 — CID 4536755

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4536755) has the molecular formula C30H22ClN3O7 and a molecular weight of 571.97 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 4536755
• Molecular Formula: C30H22ClN3O7
• Molecular Weight: 571.97 g/mol
• Exact Mass: 571.11
• IUPAC Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CCC2)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C30H22ClN3O7/c31-22-10-9-19(34(37)38)14-24(22)32-27(35)15-39-30(36)28-20-5-1-2-7-23(20)33-29-18(4-3-6-21(28)29)12-17-8-11-25-26(13-17)41-16-40-25/h1-2,5,7-14H,3-4,6,15-16H2,(H,32,35)
• InChIKey: GYIYEVWDVSUTTB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.97
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 4536755) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CCC2)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is GYIYEVWDVSUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O7/c31-22-10-9-19(34(37)38)14-24(22)32-27(35)15-39-30(36)28-20-5-1-2-7-23(20)33-29-18(4-3-6-21(28)29)12-17-8-11-25-26(13-17)41-16-40-25/h1-2,5,7-14H,3-4,6,15-16H2,(H,32,35).

What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 571.97 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4536755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).