(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

C26H23NO7 — CID 19556653

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19556653) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19556653
• Molecular Formula: C26H23NO7
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.15
• IUPAC Name: (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccc(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H23NO7/c1-17-3-8-24(21(13-17)27(29)30)34-16-20-14-18(5-9-23(20)31-2)4-7-22(28)19-6-10-25-26(15-19)33-12-11-32-25/h3-10,13-15H,11-12,16H2,1-2H3/b7-4+
• InChIKey: MYIWJMJCVHDSTG-QPJJXVBHSA-N
• XLogP: 5.16
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19556653) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccc(C)cc1[N+](=O)[O-].

What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is MYIWJMJCVHDSTG-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H23NO7/c1-17-3-8-24(21(13-17)27(29)30)34-16-20-14-18(5-9-23(20)31-2)4-7-22(28)19-6-10-25-26(15-19)33-12-11-32-25/h3-10,13-15H,11-12,16H2,1-2H3/b7-4+.

What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 461.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19556653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).