(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

C16H14ClNO4 — CID 25210558

IUPAC(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCO
InChIInChI=1S/C16H14ClNO4/c1-9(16(22)18-6-7-19)8-12-13(17)15(21)11-5-3-2-4-10(11)14(12)20/h2-5,8,19H,6-7H2,1H3,(H,18,22)/b9-8+
InChIKeyDGFXFRQPPPIIRM-CMDGGOBGSA-N
MW319.74 g/mol
LogP1.61
Rot. Bonds4

About (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (PubChem CID 25210558) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
PubChem CID25210558
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCO
InChIInChI=1S/C16H14ClNO4/c1-9(16(22)18-6-7-19)8-12-13(17)15(21)11-5-3-2-4-10(11)14(12)20/h2-5,8,19H,6-7H2,1H3,(H,18,22)/b9-8+
InChIKeyDGFXFRQPPPIIRM-CMDGGOBGSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (CID 25210558) is (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCO.
What is the InChIKey of (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The InChIKey is DGFXFRQPPPIIRM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-9(16(22)18-6-7-19)8-12-13(17)15(21)11-5-3-2-4-10(11)14(12)20/h2-5,8,19H,6-7H2,1H3,(H,18,22)/b9-8+.
What are the key properties of (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide has a molecular weight of 319.74 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is sourced from PubChem (CID 25210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).