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

C20H14FNO6 — CID 19562812

IUPAC(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1)c1cccc(O)c1
InChIInChI=1S/C20H14FNO6/c21-14-4-8-18(22(25)26)20(11-14)27-12-17-6-5-16(28-17)7-9-19(24)13-2-1-3-15(23)10-13/h1-11,23H,12H2/b9-7+
InChIKeyHANWXZFFTGQTGW-VQHVLOKHSA-N
MW383.33 g/mol
LogP4.51
Rot. Bonds7

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

(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 19562812) has the molecular formula C20H14FNO6 and a molecular weight of 383.33 g/mol. Its IUPAC name is (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID19562812
Molecular FormulaC20H14FNO6
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1)c1cccc(O)c1
InChIInChI=1S/C20H14FNO6/c21-14-4-8-18(22(25)26)20(11-14)27-12-17-6-5-16(28-17)7-9-19(24)13-2-1-3-15(23)10-13/h1-11,23H,12H2/b9-7+
InChIKeyHANWXZFFTGQTGW-VQHVLOKHSA-N
XLogP4.51
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.51
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-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567340
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540920
(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-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542637
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (CID 19562812) is (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1)c1cccc(O)c1.
What is the InChIKey of (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HANWXZFFTGQTGW-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H14FNO6/c21-14-4-8-18(22(25)26)20(11-14)27-12-17-6-5-16(28-17)7-9-19(24)13-2-1-3-15(23)10-13/h1-11,23H,12H2/b9-7+.
What are the key properties of (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 383.33 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19562812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).