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

C23H18FNO6 — CID 19564817

IUPAC(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18FNO6/c1-30-22-11-3-15(2-10-21(27)16-4-7-19(26)8-5-16)12-17(22)14-31-23-13-18(24)6-9-20(23)25(28)29/h2-13,26H,14H2,1H3/b10-2+
InChIKeyJEDIPGXKKPBREA-WTDSWWLTSA-N
MW423.40 g/mol
LogP4.92
Rot. Bonds8

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

(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 19564817) has the molecular formula C23H18FNO6 and a molecular weight of 423.40 g/mol. Its IUPAC name is (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID19564817
Molecular FormulaC23H18FNO6
Molecular Weight423.40 g/mol
Exact Mass423.11
IUPAC Name(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18FNO6/c1-30-22-11-3-15(2-10-21(27)16-4-7-19(26)8-5-16)12-17(22)14-31-23-13-18(24)6-9-20(23)25(28)29/h2-13,26H,14H2,1H3/b10-2+
InChIKeyJEDIPGXKKPBREA-WTDSWWLTSA-N
XLogP4.92
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.92
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-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 19564817) is (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is JEDIPGXKKPBREA-WTDSWWLTSA-N. The full InChI is InChI=1S/C23H18FNO6/c1-30-22-11-3-15(2-10-21(27)16-4-7-19(26)8-5-16)12-17(22)14-31-23-13-18(24)6-9-20(23)25(28)29/h2-13,26H,14H2,1H3/b10-2+.
What are the key properties of (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 423.40 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19564817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).