(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

C21H21FN2O2 — CID 25269097

IUPAC(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C21H21FN2O2/c22-19-8-6-17(7-9-19)18(14-23-20-10-11-20)13-16-3-1-15(2-4-16)5-12-21(25)24-26/h1-9,12-13,20,23,26H,10-11,14H2,(H,24,25)/b12-5+,18-13-
InChIKeyNODIYCZWVUUEMT-HTZRGULJSA-N
MW352.41 g/mol
LogP3.64
Rot. Bonds7

About (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 25269097) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID25269097
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C21H21FN2O2/c22-19-8-6-17(7-9-19)18(14-23-20-10-11-20)13-16-3-1-15(2-4-16)5-12-21(25)24-26/h1-9,12-13,20,23,26H,10-11,14H2,(H,24,25)/b12-5+,18-13-
InChIKeyNODIYCZWVUUEMT-HTZRGULJSA-N
XLogP3.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.64
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)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (CID 25269097) is (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO.
What is the InChIKey of (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NODIYCZWVUUEMT-HTZRGULJSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-19-8-6-17(7-9-19)18(14-23-20-10-11-20)13-16-3-1-15(2-4-16)5-12-21(25)24-26/h1-9,12-13,20,23,26H,10-11,14H2,(H,24,25)/b12-5+,18-13-.
What are the key properties of (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 352.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 25269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).