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

C21H21FN2O3 — CID 25267662

IUPAC(E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3/c1-14(2)23-21(26)19(17-8-10-18(22)11-9-17)13-16-5-3-15(4-6-16)7-12-20(25)24-27/h3-14,27H,1-2H3,(H,23,26)(H,24,25)/b12-7+,19-13+
InChIKeyBDNDZTUCURDPIL-CLHQEALVSA-N
MW368.41 g/mol
LogP3.41
Rot. Bonds6

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

(E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 25267662) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide
PubChem CID25267662
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3/c1-14(2)23-21(26)19(17-8-10-18(22)11-9-17)13-16-5-3-15(4-6-16)7-12-20(25)24-27/h3-14,27H,1-2H3,(H,23,26)(H,24,25)/b12-7+,19-13+
InChIKeyBDNDZTUCURDPIL-CLHQEALVSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide (CID 25267662) is (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is BDNDZTUCURDPIL-CLHQEALVSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-14(2)23-21(26)19(17-8-10-18(22)11-9-17)13-16-5-3-15(4-6-16)7-12-20(25)24-27/h3-14,27H,1-2H3,(H,23,26)(H,24,25)/b12-7+,19-13+.
What are the key properties of (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide?
(E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 25267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).