(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C17H10BrNO4 — CID 7945917

IUPAC(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C17H10BrNO4/c18-13-5-7-16-12(9-13)10-17(23-16)15(20)6-4-11-2-1-3-14(8-11)19(21)22/h1-10H/b6-4+
InChIKeyFKWZWILXNODGNH-GQCTYLIASA-N
MW372.17 g/mol
LogP5.00
Rot. Bonds4

About (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7945917) has the molecular formula C17H10BrNO4 and a molecular weight of 372.17 g/mol. Its IUPAC name is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7945917
Molecular FormulaC17H10BrNO4
Molecular Weight372.17 g/mol
Exact Mass370.98
IUPAC Name(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C17H10BrNO4/c18-13-5-7-16-12(9-13)10-17(23-16)15(20)6-4-11-2-1-3-14(8-11)19(21)22/h1-10H/b6-4+
InChIKeyFKWZWILXNODGNH-GQCTYLIASA-N
XLogP5.00
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3118921
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
3-(3-nitrophenyl)prop-2-enamide
CID 692292
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166225100
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 7945917) is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FKWZWILXNODGNH-GQCTYLIASA-N. The full InChI is InChI=1S/C17H10BrNO4/c18-13-5-7-16-12(9-13)10-17(23-16)15(20)6-4-11-2-1-3-14(8-11)19(21)22/h1-10H/b6-4+.
What are the key properties of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 372.17 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7945917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).