(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C18H13NO5 — CID 141465556

IUPAC(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1coc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C18H13NO5/c1-11-10-24-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(6-3-12)19(22)23/h2-10,21H,1H3/b8-4+
InChIKeyJECLIIFBEDYSPF-XBXARRHUSA-N
MW323.30 g/mol
LogP4.25
Rot. Bonds4

About (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 141465556) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID141465556
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1coc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C18H13NO5/c1-11-10-24-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(6-3-12)19(22)23/h2-10,21H,1H3/b8-4+
InChIKeyJECLIIFBEDYSPF-XBXARRHUSA-N
XLogP4.25
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one
CID 141465563
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 141465556) is (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cc1coc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c12.
What is the InChIKey of (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JECLIIFBEDYSPF-XBXARRHUSA-N. The full InChI is InChI=1S/C18H13NO5/c1-11-10-24-16-9-7-14(18(21)17(11)16)15(20)8-4-12-2-5-13(6-3-12)19(22)23/h2-10,21H,1H3/b8-4+.
What are the key properties of (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 323.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 141465556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).