(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C19H14FNO5S — CID 19555142

About (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555142) has the molecular formula C19H14FNO5S and a molecular weight of 387.39 g/mol. Its IUPAC name is (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19555142
• Molecular Formula: C19H14FNO5S
• Molecular Weight: 387.39 g/mol
• Exact Mass: 387.06
• IUPAC Name: (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)s1
• InChI: InChI=1S/C19H14FNO5S/c1-12-2-9-19(27-12)17(22)8-6-14-4-5-15(26-14)11-25-18-10-13(20)3-7-16(18)21(23)24/h2-10H,11H2,1H3/b8-6+
• InChIKey: AVJWSUYQADQITO-SOFGYWHQSA-N
• XLogP: 5.17
• TPSA: 82.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555142) is (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(COc3cc(F)ccc3[N+](=O)[O-])o2)s1.

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

The InChIKey is AVJWSUYQADQITO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H14FNO5S/c1-12-2-9-19(27-12)17(22)8-6-14-4-5-15(26-14)11-25-18-10-13(20)3-7-16(18)21(23)24/h2-10H,11H2,1H3/b8-6+.

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

(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 387.39 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).