(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

C20H31NO3 — CID 24843641

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H31NO3/c1-19(2,3)15-12-14(8-9-17(22)21-10-11-24-7)13-16(18(15)23)20(4,5)6/h8-9,12-13,23H,10-11H2,1-7H3,(H,21,22)/b9-8+
InChIKeyDFAAMQCRMDXGQG-CMDGGOBGSA-N
MW333.47 g/mol
LogP3.76
Rot. Bonds5

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 24843641) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID24843641
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H31NO3/c1-19(2,3)15-12-14(8-9-17(22)21-10-11-24-7)13-16(18(15)23)20(4,5)6/h8-9,12-13,23H,10-11H2,1-7H3,(H,21,22)/b9-8+
InChIKeyDFAAMQCRMDXGQG-CMDGGOBGSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 24843641) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is DFAAMQCRMDXGQG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,3)15-12-14(8-9-17(22)21-10-11-24-7)13-16(18(15)23)20(4,5)6/h8-9,12-13,23H,10-11H2,1-7H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 333.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 24843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).