(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide

C17H23NO5 — CID 71660999

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide
SMILESCc1ccc(/C=C/C(=O)CCC(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C17H23NO5/c1-13-2-4-14(5-3-13)6-7-15(22)8-9-16(23)18-17(10-19,11-20)12-21/h2-7,19-21H,8-12H2,1H3,(H,18,23)/b7-6+
InChIKeyFNQDYMCVEUXEJK-VOTSOKGWSA-N
MW321.37 g/mol
LogP0.19
Rot. Bonds9

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide (PubChem CID 71660999) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide
PubChem CID71660999
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide
SMILESCc1ccc(/C=C/C(=O)CCC(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C17H23NO5/c1-13-2-4-14(5-3-13)6-7-15(22)8-9-16(23)18-17(10-19,11-20)12-21/h2-7,19-21H,8-12H2,1H3,(H,18,23)/b7-6+
InChIKeyFNQDYMCVEUXEJK-VOTSOKGWSA-N
XLogP0.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide (CID 71660999) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide is Cc1ccc(/C=C/C(=O)CCC(=O)NC(CO)(CO)CO)cc1.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide?
The InChIKey is FNQDYMCVEUXEJK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-13-2-4-14(5-3-13)6-7-15(22)8-9-16(23)18-17(10-19,11-20)12-21/h2-7,19-21H,8-12H2,1H3,(H,18,23)/b7-6+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide has a molecular weight of 321.37 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(4-methylphenyl)-4-oxohex-5-enamide is sourced from PubChem (CID 71660999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).