2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide

C17H23NO4 — CID 123626671

IUPAC2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide
SMILESCC(C)(CC(C)(C)C(N)=O)Oc1cccc(C(=O)C2CO2)c1
InChIInChI=1S/C17H23NO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3,(H2,18,20)
InChIKeyCDNKANIYGROCAG-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.33
Rot. Bonds7

About 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide

2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide (PubChem CID 123626671) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide
PubChem CID123626671
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide
SMILESCC(C)(CC(C)(C)C(N)=O)Oc1cccc(C(=O)C2CO2)c1
InChIInChI=1S/C17H23NO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3,(H2,18,20)
InChIKeyCDNKANIYGROCAG-UHFFFAOYSA-N
XLogP2.33
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide
CID 144941769
2,2,4-trimethyl-4-(4-propanoylphenoxy)pentanamide
CID 123309344
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
2-amino-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 83820236
oxiran-2-yl-(4-phenoxyphenyl)methanone
CID 116826428
3-(2,4,4-trimethylpentan-2-yloxy)phenol
CID 70403468
3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
CID 137444763
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
(3-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114962440
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229
5-(3-methoxybenzoyl)oxolan-2-one
CID 82127589

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide?
The IUPAC name of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide (CID 123626671) is 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide.
What is the SMILES notation for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide?
The canonical SMILES for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide is CC(C)(CC(C)(C)C(N)=O)Oc1cccc(C(=O)C2CO2)c1.
What is the InChIKey of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide?
The InChIKey is CDNKANIYGROCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3,(H2,18,20).
What are the key properties of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide?
2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide has a molecular weight of 305.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide is sourced from PubChem (CID 123626671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).