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

C26H29FN2O3 — CID 25267315

IUPAC(E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C26H29FN2O3/c27-22-15-13-21(14-16-22)24(26(31)28-23-6-4-2-1-3-5-7-23)18-20-10-8-19(9-11-20)12-17-25(30)29-32/h8-18,23,32H,1-7H2,(H,28,31)(H,29,30)/b17-12+,24-18+
InChIKeySPSNHBHRPVEENR-YNAMZBFMSA-N
MW436.53 g/mol
LogP5.11
Rot. Bonds6

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

(E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25267315) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25267315
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name(E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C26H29FN2O3/c27-22-15-13-21(14-16-22)24(26(31)28-23-6-4-2-1-3-5-7-23)18-20-10-8-19(9-11-20)12-17-25(30)29-32/h8-18,23,32H,1-7H2,(H,28,31)(H,29,30)/b17-12+,24-18+
InChIKeySPSNHBHRPVEENR-YNAMZBFMSA-N
XLogP5.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.11
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-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25267315) is (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1)NO.
What is the InChIKey of (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is SPSNHBHRPVEENR-YNAMZBFMSA-N. The full InChI is InChI=1S/C26H29FN2O3/c27-22-15-13-21(14-16-22)24(26(31)28-23-6-4-2-1-3-5-7-23)18-20-10-8-19(9-11-20)12-17-25(30)29-32/h8-18,23,32H,1-7H2,(H,28,31)(H,29,30)/b17-12+,24-18+.
What are the key properties of (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 436.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclooctyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25267315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).