1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone

C24H22ClNO6 — CID 91416130

About 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone

1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone (PubChem CID 91416130) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone
• PubChem CID: 91416130
• Molecular Formula: C24H22ClNO6
• Molecular Weight: 455.89 g/mol
• Exact Mass: 455.11
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone
• SMILES: C[C@@H](COO)Oc1cccc(C=CCn2cc(Cl)cc2C(=O)c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C24H22ClNO6/c1-16(14-31-28)32-20-6-2-4-17(10-20)5-3-9-26-13-19(25)12-21(26)24(27)18-7-8-22-23(11-18)30-15-29-22/h2-8,10-13,16,28H,9,14-15H2,1H3/t16-/m0/s1
• InChIKey: XRRQKZHPVIDKBK-INIZCTEOSA-N
• XLogP: 5.07
• TPSA: 79.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone (CID 91416130) is 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone is C[C@@H](COO)Oc1cccc(C=CCn2cc(Cl)cc2C(=O)c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone?

The InChIKey is XRRQKZHPVIDKBK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-16(14-31-28)32-20-6-2-4-17(10-20)5-3-9-26-13-19(25)12-21(26)24(27)18-7-8-22-23(11-18)30-15-29-22/h2-8,10-13,16,28H,9,14-15H2,1H3/t16-/m0/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone?

1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone has a molecular weight of 455.89 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-chloro-1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]methanone is sourced from PubChem (CID 91416130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).