(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H15NO6 — CID 19564834

IUPAC(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1ccc(O)cc1
InChIInChI=1S/C20H15NO6/c22-15-7-5-14(6-8-15)19(23)12-11-16-9-10-17(27-16)13-26-20-4-2-1-3-18(20)21(24)25/h1-12,22H,13H2/b12-11+
InChIKeyCLHNHZWQXYZTQS-VAWYXSNFSA-N
MW365.34 g/mol
LogP4.37
Rot. Bonds7

About (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19564834) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19564834
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1ccc(O)cc1
InChIInChI=1S/C20H15NO6/c22-15-7-5-14(6-8-15)19(23)12-11-16-9-10-17(27-16)13-26-20-4-2-1-3-18(20)21(24)25/h1-12,22H,13H2/b12-11+
InChIKeyCLHNHZWQXYZTQS-VAWYXSNFSA-N
XLogP4.37
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569539
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571191
(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19562707
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570990
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19564834) is (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1ccc(O)cc1.
What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is CLHNHZWQXYZTQS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H15NO6/c22-15-7-5-14(6-8-15)19(23)12-11-16-9-10-17(27-16)13-26-20-4-2-1-3-18(20)21(24)25/h1-12,22H,13H2/b12-11+.
What are the key properties of (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 365.34 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19564834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).