(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide

C19H18N2O4 — CID 110899671

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1CO
InChIInChI=1S/C19H18N2O4/c1-2-24-16-8-7-14(11-13(16)12-22)20-18(23)9-10-19-21-15-5-3-4-6-17(15)25-19/h3-11,22H,2,12H2,1H3,(H,20,23)/b10-9+
InChIKeyBACCLFYTRSQOER-MDZDMXLPSA-N
MW338.36 g/mol
LogP3.37
Rot. Bonds6

About (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide (PubChem CID 110899671) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
PubChem CID110899671
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1CO
InChIInChI=1S/C19H18N2O4/c1-2-24-16-8-7-14(11-13(16)12-22)20-18(23)9-10-19-21-15-5-3-4-6-17(15)25-19/h3-11,22H,2,12H2,1H3,(H,20,23)/b10-9+
InChIKeyBACCLFYTRSQOER-MDZDMXLPSA-N
XLogP3.37
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
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)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide (CID 110899671) is (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide is CCOc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1CO.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide?
The InChIKey is BACCLFYTRSQOER-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-24-16-8-7-14(11-13(16)12-22)20-18(23)9-10-19-21-15-5-3-4-6-17(15)25-19/h3-11,22H,2,12H2,1H3,(H,20,23)/b10-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide has a molecular weight of 338.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 110899671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).