[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate

C27H33ClN2O6 — CID 54333146

IUPAC[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)C(OC(C)=O)C(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClN2O6/c1-8-21(36-22-12-9-15(2)13-16(22)3)25(33)29-18-10-11-19(28)20(14-18)30-26(34)23(35-17(4)31)24(32)27(5,6)7/h9-14,21,23H,8H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyCLKPEHLODOLEIM-UHFFFAOYSA-N
MW517.02 g/mol
LogP5.24
Rot. Bonds9

About [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate

[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate (PubChem CID 54333146) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
PubChem CID54333146
Molecular FormulaC27H33ClN2O6
Molecular Weight517.02 g/mol
Exact Mass516.20
IUPAC Name[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)C(OC(C)=O)C(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClN2O6/c1-8-21(36-22-12-9-15(2)13-16(22)3)25(33)29-18-10-11-19(28)20(14-18)30-26(34)23(35-17(4)31)24(32)27(5,6)7/h9-14,21,23H,8H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyCLKPEHLODOLEIM-UHFFFAOYSA-N
XLogP5.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
CID 21015263
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94020173
N-tert-butyl-2-(2,4-dimethylphenoxy)butanamide
CID 53289145
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate?
The IUPAC name of [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate (CID 54333146) is [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate.
What is the SMILES notation for [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate?
The canonical SMILES for [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)C(OC(C)=O)C(=O)C(C)(C)C)c1.
What is the InChIKey of [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate?
The InChIKey is CLKPEHLODOLEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-8-21(36-22-12-9-15(2)13-16(22)3)25(33)29-18-10-11-19(28)20(14-18)30-26(34)23(35-17(4)31)24(32)27(5,6)7/h9-14,21,23H,8H2,1-7H3,(H,29,33)(H,30,34).
What are the key properties of [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate?
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate has a molecular weight of 517.02 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate is sourced from PubChem (CID 54333146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).