ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate

C27H41NO5 — CID 57046907

IUPACethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate
SMILESCCCCCCCCCCCCOc1ccc(C2C(=O)C(CC(=O)OCC)N(C)C2=O)cc1
InChIInChI=1S/C27H41NO5/c1-4-6-7-8-9-10-11-12-13-14-19-33-22-17-15-21(16-18-22)25-26(30)23(28(3)27(25)31)20-24(29)32-5-2/h15-18,23,25H,4-14,19-20H2,1-3H3
InChIKeyFIVBAIYOENGFLE-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.43
Rot. Bonds16

About ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate

ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate (PubChem CID 57046907) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate
PubChem CID57046907
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Nameethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate
SMILESCCCCCCCCCCCCOc1ccc(C2C(=O)C(CC(=O)OCC)N(C)C2=O)cc1
InChIInChI=1S/C27H41NO5/c1-4-6-7-8-9-10-11-12-13-14-19-33-22-17-15-21(16-18-22)25-26(30)23(28(3)27(25)31)20-24(29)32-5-2/h15-18,23,25H,4-14,19-20H2,1-3H3
InChIKeyFIVBAIYOENGFLE-UHFFFAOYSA-N
XLogP5.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate (CID 57046907) is ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate is CCCCCCCCCCCCOc1ccc(C2C(=O)C(CC(=O)OCC)N(C)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate?
The InChIKey is FIVBAIYOENGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-4-6-7-8-9-10-11-12-13-14-19-33-22-17-15-21(16-18-22)25-26(30)23(28(3)27(25)31)20-24(29)32-5-2/h15-18,23,25H,4-14,19-20H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate?
ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate has a molecular weight of 459.63 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-dodecoxyphenyl)-1-methyl-3,5-dioxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 57046907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).