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

C20H15NO4 — CID 5340266

IUPAC(E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H15NO4/c1-14-6-8-15(9-7-14)19(22)12-10-16-11-13-20(25-16)17-4-2-3-5-18(17)21(23)24/h2-13H,1H3/b12-10+
InChIKeyKGMRZKJOVPYEFY-ZRDIBKRKSA-N
MW333.34 g/mol
LogP5.06
Rot. Bonds5

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

(E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 5340266) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID5340266
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H15NO4/c1-14-6-8-15(9-7-14)19(22)12-10-16-11-13-20(25-16)17-4-2-3-5-18(17)21(23)24/h2-13H,1H3/b12-10+
InChIKeyKGMRZKJOVPYEFY-ZRDIBKRKSA-N
XLogP5.06
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 5340266) is (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is KGMRZKJOVPYEFY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H15NO4/c1-14-6-8-15(9-7-14)19(22)12-10-16-11-13-20(25-16)17-4-2-3-5-18(17)21(23)24/h2-13H,1H3/b12-10+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 333.34 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 5340266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).