(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C20H14FNO5 — CID 52946461

IUPAC(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FNO5/c21-16-5-1-14(2-6-16)13-26-17-7-3-15(4-8-17)19(23)11-9-18-10-12-20(27-18)22(24)25/h1-12H,13H2/b11-9+
InChIKeyBWSCHUPUDPGOHE-PKNBQFBNSA-N
MW367.33 g/mol
LogP4.80
Rot. Bonds7

About (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 52946461) has the molecular formula C20H14FNO5 and a molecular weight of 367.33 g/mol. Its IUPAC name is (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID52946461
Molecular FormulaC20H14FNO5
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FNO5/c21-16-5-1-14(2-6-16)13-26-17-7-3-15(4-8-17)19(23)11-9-18-10-12-20(27-18)22(24)25/h1-12H,13H2/b11-9+
InChIKeyBWSCHUPUDPGOHE-PKNBQFBNSA-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)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52943228
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
4-fluoro-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 5411990
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 8943041
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103383

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 52946461) is (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is BWSCHUPUDPGOHE-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H14FNO5/c21-16-5-1-14(2-6-16)13-26-17-7-3-15(4-8-17)19(23)11-9-18-10-12-20(27-18)22(24)25/h1-12H,13H2/b11-9+.
What are the key properties of (E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-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-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52946461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).