(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C14H11NO5 — CID 6526896

IUPAC(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C14H11NO5/c1-19-12-4-2-3-10(9-12)13(16)7-5-11-6-8-14(20-11)15(17)18/h2-9H,1H3/b7-5+
InChIKeyKDXAFDLTGZVTEM-FNORWQNLSA-N
MW273.24 g/mol
LogP3.09
Rot. Bonds5

About (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 6526896) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID6526896
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C14H11NO5/c1-19-12-4-2-3-10(9-12)13(16)7-5-11-6-8-14(20-11)15(17)18/h2-9H,1H3/b7-5+
InChIKeyKDXAFDLTGZVTEM-FNORWQNLSA-N
XLogP3.09
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103380
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52943228
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19560604
(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408508
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 6526896) is (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is KDXAFDLTGZVTEM-FNORWQNLSA-N. The full InChI is InChI=1S/C14H11NO5/c1-19-12-4-2-3-10(9-12)13(16)7-5-11-6-8-14(20-11)15(17)18/h2-9H,1H3/b7-5+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 273.24 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6526896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).