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

C20H14FNO5 — CID 19551135

IUPAC(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)cc1
InChIInChI=1S/C20H14FNO5/c21-15-3-1-14(2-4-15)20(23)12-11-18-9-10-19(27-18)13-26-17-7-5-16(6-8-17)22(24)25/h1-12H,13H2/b12-11+
InChIKeySDGPRLVYBMEXHW-VAWYXSNFSA-N
MW367.33 g/mol
LogP4.80
Rot. Bonds7

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

(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19551135) has the molecular formula C20H14FNO5 and a molecular weight of 367.33 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19551135
Molecular FormulaC20H14FNO5
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)cc1
InChIInChI=1S/C20H14FNO5/c21-15-3-1-14(2-4-15)20(23)12-11-18-9-10-19(27-18)13-26-17-7-5-16(6-8-17)22(24)25/h1-12H,13H2/b12-11+
InChIKeySDGPRLVYBMEXHW-VAWYXSNFSA-N
XLogP4.80
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.80
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-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52946461
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557303
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556929
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191
(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19562707
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19551135) is (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is SDGPRLVYBMEXHW-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H14FNO5/c21-15-3-1-14(2-4-15)20(23)12-11-18-9-10-19(27-18)13-26-17-7-5-16(6-8-17)22(24)25/h1-12H,13H2/b12-11+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 367.33 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19551135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).