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

C21H19FN2O3 — CID 25267317

IUPAC(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO
InChIInChI=1S/C21H19FN2O3/c22-17-3-1-2-16(13-17)19(21(26)23-18-9-10-18)12-15-6-4-14(5-7-15)8-11-20(25)24-27/h1-8,11-13,18,27H,9-10H2,(H,23,26)(H,24,25)/b11-8+,19-12+
InChIKeyDHXNTEQUWOMLHT-GGNBMFIYSA-N
MW366.39 g/mol
LogP3.16
Rot. Bonds6

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

(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25267317) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25267317
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO
InChIInChI=1S/C21H19FN2O3/c22-17-3-1-2-16(13-17)19(21(26)23-18-9-10-18)12-15-6-4-14(5-7-15)8-11-20(25)24-27/h1-8,11-13,18,27H,9-10H2,(H,23,26)(H,24,25)/b11-8+,19-12+
InChIKeyDHXNTEQUWOMLHT-GGNBMFIYSA-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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Related Compounds

(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
4-[[[4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575500
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 87568008
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25269094
4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 59575513
3-(4-cyclopentyloxyphenyl)-N-cyclopropyl-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74440262
(Z)-2-(4-cyclopentyloxyphenyl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 87567769
(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25268739
(E)-3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389280
3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 74880395

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25267317) is (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-(3-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)c2cccc(F)c2)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is DHXNTEQUWOMLHT-GGNBMFIYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-17-3-1-2-16(13-17)19(21(26)23-18-9-10-18)12-15-6-4-14(5-7-15)8-11-20(25)24-27/h1-8,11-13,18,27H,9-10H2,(H,23,26)(H,24,25)/b11-8+,19-12+.
What are the key properties of (E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-(3-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-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25267317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).