(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H22ClN3O6 — CID 6863066

About (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6863066) has the molecular formula C24H22ClN3O6 and a molecular weight of 483.91 g/mol. Its IUPAC name is (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 6863066
• Molecular Formula: C24H22ClN3O6
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.12
• IUPAC Name: (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)CO2
• InChI: InChI=1S/C24H22ClN3O6/c1-24(2,3)14-4-8-20-21(10-14)34-22(13-32-20)23(29)27-26-12-16-6-9-19(33-16)17-11-15(28(30)31)5-7-18(17)25/h4-12,22H,13H2,1-3H3,(H,27,29)/b26-12+/t22-/m0/s1
• InChIKey: NYLDUQSVGYJISB-ORMFSKTFSA-N
• XLogP: 5.10
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6863066) is (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)CO2.

What is the InChIKey of (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NYLDUQSVGYJISB-ORMFSKTFSA-N. The full InChI is InChI=1S/C24H22ClN3O6/c1-24(2,3)14-4-8-20-21(10-14)34-22(13-32-20)23(29)27-26-12-16-6-9-19(33-16)17-11-15(28(30)31)5-7-18(17)25/h4-12,22H,13H2,1-3H3,(H,27,29)/b26-12+/t22-/m0/s1.

What are the key properties of (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6863066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).