(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C17H15NO5 — CID 52943228

IUPAC(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESC=C(C)COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H15NO5/c1-12(2)11-22-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(23-15)18(20)21/h3-10H,1,11H2,2H3/b9-7+
InChIKeyZICROGYUXSAIFA-VQHVLOKHSA-N
MW313.31 g/mol
LogP4.04
Rot. Bonds7

About (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 52943228) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID52943228
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESC=C(C)COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H15NO5/c1-12(2)11-22-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(23-15)18(20)21/h3-10H,1,11H2,2H3/b9-7+
InChIKeyZICROGYUXSAIFA-VQHVLOKHSA-N
XLogP4.04
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52946461
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 52694951
methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103383
N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 8830373
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 52943228) is (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is C=C(C)COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is ZICROGYUXSAIFA-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15NO5/c1-12(2)11-22-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(23-15)18(20)21/h3-10H,1,11H2,2H3/b9-7+.
What are the key properties of (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 313.31 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52943228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).