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

C24H25Cl2NO4 — CID 3948455

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCN1C(=CC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C24H25Cl2NO4/c1-24(2)18-7-4-5-8-20(18)27(3)22(24)14-17(28)15-31-23(29)9-6-12-30-21-11-10-16(25)13-19(21)26/h4-5,7-8,10-11,13-14H,6,9,12,15H2,1-3H3
InChIKeyWWIFULFTQWUCSG-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.58
Rot. Bonds8

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 3948455) has the molecular formula C24H25Cl2NO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID3948455
Molecular FormulaC24H25Cl2NO4
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCN1C(=CC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C24H25Cl2NO4/c1-24(2)18-7-4-5-8-20(18)27(3)22(24)14-17(28)15-31-23(29)9-6-12-30-21-11-10-16(25)13-19(21)26/h4-5,7-8,10-11,13-14H,6,9,12,15H2,1-3H3
InChIKeyWWIFULFTQWUCSG-UHFFFAOYSA-N
XLogP5.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[(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
(3S)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444610
(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444611
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 3263109
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16540903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate (CID 3948455) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate is CN1C(=CC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is WWIFULFTQWUCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO4/c1-24(2)18-7-4-5-8-20(18)27(3)22(24)14-17(28)15-31-23(29)9-6-12-30-21-11-10-16(25)13-19(21)26/h4-5,7-8,10-11,13-14H,6,9,12,15H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 462.37 g/mol, XLogP of 5.58, 8 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] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 3948455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).