[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C24H29NO6 — CID 8653004

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(C)c1
InChIInChI=1S/C24H29NO6/c1-17-5-10-22(18(2)14-17)29-13-11-25-23(26)16-31-24(27)19-6-8-20(9-7-19)30-15-21-4-3-12-28-21/h5-10,14,21H,3-4,11-13,15-16H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyCYLXGWUBSUJFOO-NRFANRHFSA-N
MW427.50 g/mol
LogP3.21
Rot. Bonds10

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 8653004) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID8653004
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(C)c1
InChIInChI=1S/C24H29NO6/c1-17-5-10-22(18(2)14-17)29-13-11-25-23(26)16-31-24(27)19-6-8-20(9-7-19)30-15-21-4-3-12-28-21/h5-10,14,21H,3-4,11-13,15-16H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyCYLXGWUBSUJFOO-NRFANRHFSA-N
XLogP3.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
2-(2,4-dimethylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 17141795
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 8653004) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is CYLXGWUBSUJFOO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29NO6/c1-17-5-10-22(18(2)14-17)29-13-11-25-23(26)16-31-24(27)19-6-8-20(9-7-19)30-15-21-4-3-12-28-21/h5-10,14,21H,3-4,11-13,15-16H2,1-2H3,(H,25,26)/t21-/m0/s1.
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 427.50 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 8653004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).