(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide

C18H18N2O3 — CID 11232139

IUPAC(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
SMILESC/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-13(18(22)15-6-4-3-5-7-15)10-14-11-16(20(2)12-14)8-9-17(21)19-23/h3-12,23H,1-2H3,(H,19,21)/b9-8+,13-10+
InChIKeyCVNIVAPQMRHBJV-PEGOPYGQSA-N
MW310.35 g/mol
LogP2.83
Rot. Bonds5

About (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide (PubChem CID 11232139) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
PubChem CID11232139
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
SMILESC/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-13(18(22)15-6-4-3-5-7-15)10-14-11-16(20(2)12-14)8-9-17(21)19-23/h3-12,23H,1-2H3,(H,19,21)/b9-8+,13-10+
InChIKeyCVNIVAPQMRHBJV-PEGOPYGQSA-N
XLogP2.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide (CID 11232139) is (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide is C/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide?
The InChIKey is CVNIVAPQMRHBJV-PEGOPYGQSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(18(22)15-6-4-3-5-7-15)10-14-11-16(20(2)12-14)8-9-17(21)19-23/h3-12,23H,1-2H3,(H,19,21)/b9-8+,13-10+.
What are the key properties of (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 310.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 11232139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).