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

C22H22N2O3 — CID 25266953

IUPAC(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C22H22N2O3/c1-15-2-9-18(10-3-15)20(22(26)23-19-11-12-19)14-17-6-4-16(5-7-17)8-13-21(25)24-27/h2-10,13-14,19,27H,11-12H2,1H3,(H,23,26)(H,24,25)/b13-8+,20-14+
InChIKeyBSIIPWZQAGKPFQ-PMMWVYMGSA-N
MW362.43 g/mol
LogP3.33
Rot. Bonds6

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

(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide (PubChem CID 25266953) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide
PubChem CID25266953
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C22H22N2O3/c1-15-2-9-18(10-3-15)20(22(26)23-19-11-12-19)14-17-6-4-16(5-7-17)8-13-21(25)24-27/h2-10,13-14,19,27H,11-12H2,1H3,(H,23,26)(H,24,25)/b13-8+,20-14+
InChIKeyBSIIPWZQAGKPFQ-PMMWVYMGSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.33
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-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide (CID 25266953) is (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide?
The InChIKey is BSIIPWZQAGKPFQ-PMMWVYMGSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-2-9-18(10-3-15)20(22(26)23-19-11-12-19)14-17-6-4-16(5-7-17)8-13-21(25)24-27/h2-10,13-14,19,27H,11-12H2,1H3,(H,23,26)(H,24,25)/b13-8+,20-14+.
What are the key properties of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide?
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 25266953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).