2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate

C22H21N3O15 — CID 46933474

About 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate

2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate (PubChem CID 46933474) has the molecular formula C22H21N3O15 and a molecular weight of 567.42 g/mol. Its IUPAC name is 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate
• PubChem CID: 46933474
• Molecular Formula: C22H21N3O15
• Molecular Weight: 567.42 g/mol
• Exact Mass: 567.10
• IUPAC Name: 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate
• SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)c1c(OCCO[N+](=O)[O-])cc(OCCO[N+](=O)[O-])cc1OCCO[N+](=O)[O-]
• InChI: InChI=1S/C22H21N3O15/c26-17(3-1-15-2-4-18-19(11-15)37-14-36-18)22-20(34-6-9-39-24(29)30)12-16(33-5-8-38-23(27)28)13-21(22)35-7-10-40-25(31)32/h1-4,11-13H,5-10,14H2/b3-1+
• InChIKey: XFVLYEDYIXUUMI-HNQUOIGGSA-N
• XLogP: 2.07
• TPSA: 220.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.42
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate?

The IUPAC name of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate (CID 46933474) is 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate.

What is the SMILES notation for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate?

The canonical SMILES for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate is O=C(/C=C/c1ccc2c(c1)OCO2)c1c(OCCO[N+](=O)[O-])cc(OCCO[N+](=O)[O-])cc1OCCO[N+](=O)[O-].

What is the InChIKey of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate?

The InChIKey is XFVLYEDYIXUUMI-HNQUOIGGSA-N. The full InChI is InChI=1S/C22H21N3O15/c26-17(3-1-15-2-4-18-19(11-15)37-14-36-18)22-20(34-6-9-39-24(29)30)12-16(33-5-8-38-23(27)28)13-21(22)35-7-10-40-25(31)32/h1-4,11-13H,5-10,14H2/b3-1+.

What are the key properties of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate?

2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate has a molecular weight of 567.42 g/mol, XLogP of 2.07, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate is sourced from PubChem (CID 46933474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).