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

C20H15NO5 — CID 19562707

IUPAC(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO5/c22-20(18-8-4-5-9-19(18)21(23)24)13-12-16-10-11-17(26-16)14-25-15-6-2-1-3-7-15/h1-13H,14H2/b13-12+
InChIKeyTYTFYLOAVISXJM-OUKQBFOZSA-N
MW349.34 g/mol
LogP4.66
Rot. Bonds7

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

(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one (PubChem CID 19562707) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
PubChem CID19562707
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO5/c22-20(18-8-4-5-9-19(18)21(23)24)13-12-16-10-11-17(26-16)14-25-15-6-2-1-3-7-15/h1-13H,14H2/b13-12+
InChIKeyTYTFYLOAVISXJM-OUKQBFOZSA-N
XLogP4.66
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.66
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)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569539
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one (CID 19562707) is (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2)o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is TYTFYLOAVISXJM-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H15NO5/c22-20(18-8-4-5-9-19(18)21(23)24)13-12-16-10-11-17(26-16)14-25-15-6-2-1-3-7-15/h1-13H,14H2/b13-12+.
What are the key properties of (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 349.34 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19562707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).