(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide

C25H21FN2O3 — CID 59475037

IUPAC(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1)NO
InChIInChI=1S/C25H21FN2O3/c26-22-13-10-19(11-14-22)16-23(21-4-2-1-3-5-21)25(30)27-17-20-8-6-18(7-9-20)12-15-24(29)28-31/h1-16,31H,17H2,(H,27,30)(H,28,29)/b15-12+,23-16+
InChIKeyBXQPXWOBNHWIMW-GXSAIBHDSA-N
MW416.45 g/mol
LogP4.20
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide

(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide (PubChem CID 59475037) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
PubChem CID59475037
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNC(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1)NO
InChIInChI=1S/C25H21FN2O3/c26-22-13-10-19(11-14-22)16-23(21-4-2-1-3-5-21)25(30)27-17-20-8-6-18(7-9-20)12-15-24(29)28-31/h1-16,31H,17H2,(H,27,30)(H,28,29)/b15-12+,23-16+
InChIKeyBXQPXWOBNHWIMW-GXSAIBHDSA-N
XLogP4.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(2Z)-N-benzyl-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71455608
(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide
CID 87472781
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3414927
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71461034
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25271482
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891645

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide (CID 59475037) is (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide is O=C(/C=C/c1ccc(CNC(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1)NO.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide?
The InChIKey is BXQPXWOBNHWIMW-GXSAIBHDSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-22-13-10-19(11-14-22)16-23(21-4-2-1-3-5-21)25(30)27-17-20-8-6-18(7-9-20)12-15-24(29)28-31/h1-16,31H,17H2,(H,27,30)(H,28,29)/b15-12+,23-16+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide has a molecular weight of 416.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 59475037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).