(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

C17H16ClNO3 — CID 89197012

IUPAC(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESC=C1C(/C=C(\C)C(=O)NCCO)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C17H16ClNO3/c1-10(17(22)19-7-8-20)9-14-11(2)12-5-3-4-6-13(12)16(21)15(14)18/h3-6,9,20H,2,7-8H2,1H3,(H,19,22)/b10-9+
InChIKeyZJZIUJIAVCWSRL-MDZDMXLPSA-N
MW317.77 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (PubChem CID 89197012) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
PubChem CID89197012
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESC=C1C(/C=C(\C)C(=O)NCCO)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C17H16ClNO3/c1-10(17(22)19-7-8-20)9-14-11(2)12-5-3-4-6-13(12)16(21)15(14)18/h3-6,9,20H,2,7-8H2,1H3,(H,19,22)/b10-9+
InChIKeyZJZIUJIAVCWSRL-MDZDMXLPSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (CID 89197012) is (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is C=C1C(/C=C(\C)C(=O)NCCO)=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The InChIKey is ZJZIUJIAVCWSRL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-10(17(22)19-7-8-20)9-14-11(2)12-5-3-4-6-13(12)16(21)15(14)18/h3-6,9,20H,2,7-8H2,1H3,(H,19,22)/b10-9+.
What are the key properties of (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide has a molecular weight of 317.77 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is sourced from PubChem (CID 89197012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).