[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate

C22H21Cl2NO4 — CID 3377126

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCN1C(=CC(=O)COC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2NO4/c1-22(2)16-6-4-5-7-18(16)25(3)20(22)11-15(26)12-29-21(27)13-28-19-9-8-14(23)10-17(19)24/h4-11H,12-13H2,1-3H3
InChIKeyUWGXDWBLTWBXMY-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.80
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 3377126) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID3377126
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCN1C(=CC(=O)COC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2NO4/c1-22(2)16-6-4-5-7-18(16)25(3)20(22)11-15(26)12-29-21(27)13-28-19-9-8-14(23)10-17(19)24/h4-11H,12-13H2,1-3H3
InChIKeyUWGXDWBLTWBXMY-UHFFFAOYSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3948455
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 3263109
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404753
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate (CID 3377126) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate is CN1C(=CC(=O)COC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is UWGXDWBLTWBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-22(2)16-6-4-5-7-18(16)25(3)20(22)11-15(26)12-29-21(27)13-28-19-9-8-14(23)10-17(19)24/h4-11H,12-13H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 434.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 3377126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).