(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one

C21H16ClNO5 — CID 19570990

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

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19570990) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
• PubChem CID: 19570990
• Molecular Formula: C21H16ClNO5
• Molecular Weight: 397.81 g/mol
• Exact Mass: 397.07
• IUPAC Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
• SMILES: Cc1cccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)c1
• InChI: InChI=1S/C21H16ClNO5/c1-14-3-2-4-15(11-14)20(24)9-8-17-6-7-18(28-17)13-27-21-10-5-16(22)12-19(21)23(25)26/h2-12H,13H2,1H3/b9-8+
• InChIKey: SYJPGJFZLBOBMG-CMDGGOBGSA-N
• XLogP: 5.62
• TPSA: 82.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19570990) is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)c1.

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

The InChIKey is SYJPGJFZLBOBMG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-14-3-2-4-15(11-14)20(24)9-8-17-6-7-18(28-17)13-27-21-10-5-16(22)12-19(21)23(25)26/h2-12H,13H2,1H3/b9-8+.

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

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 397.81 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).