(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C22H16ClNO7 — CID 19556713

About (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 19556713) has the molecular formula C22H16ClNO7 and a molecular weight of 441.82 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• PubChem CID: 19556713
• Molecular Formula: C22H16ClNO7
• Molecular Weight: 441.82 g/mol
• Exact Mass: 441.06
• IUPAC Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H16ClNO7/c23-15-2-8-20(18(12-15)24(26)27)30-13-17-4-3-16(31-17)5-6-19(25)14-1-7-21-22(11-14)29-10-9-28-21/h1-8,11-12H,9-10,13H2/b6-5+
• InChIKey: PKACVPGUSWUZDJ-AATRIKPKSA-N
• XLogP: 5.09
• TPSA: 101.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.82
LogP ≤ 5	5.09
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)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 19556713) is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc2c(c1)OCCO2.

What is the InChIKey of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?

The InChIKey is PKACVPGUSWUZDJ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H16ClNO7/c23-15-2-8-20(18(12-15)24(26)27)30-13-17-4-3-16(31-17)5-6-19(25)14-1-7-21-22(11-14)29-10-9-28-21/h1-8,11-12H,9-10,13H2/b6-5+.

What are the key properties of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 441.82 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 19556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).