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

C21H19FN2O3 — CID 25266950

IUPAC(E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccccc2F)cc1)NO
InChIInChI=1S/C21H19FN2O3/c22-19-4-2-1-3-17(19)18(21(26)23-16-10-11-16)13-15-7-5-14(6-8-15)9-12-20(25)24-27/h1-9,12-13,16,27H,10-11H2,(H,23,26)(H,24,25)/b12-9+,18-13+
InChIKeyWECMGSAPADHART-HEMGCLFMSA-N
MW366.39 g/mol
LogP3.16
Rot. Bonds6

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

(E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25266950) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25266950
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccccc2F)cc1)NO
InChIInChI=1S/C21H19FN2O3/c22-19-4-2-1-3-17(19)18(21(26)23-16-10-11-16)13-15-7-5-14(6-8-15)9-12-20(25)24-27/h1-9,12-13,16,27H,10-11H2,(H,23,26)(H,24,25)/b12-9+,18-13+
InChIKeyWECMGSAPADHART-HEMGCLFMSA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.16
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)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25266950) is (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccccc2F)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is WECMGSAPADHART-HEMGCLFMSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-19-4-2-1-3-17(19)18(21(26)23-16-10-11-16)13-15-7-5-14(6-8-15)9-12-20(25)24-27/h1-9,12-13,16,27H,10-11H2,(H,23,26)(H,24,25)/b12-9+,18-13+.
What are the key properties of (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 366.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-(2-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25266950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).