[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C19H18ClNO7 — CID 8567777

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO7/c1-24-14-4-2-3-5-15(14)25-7-6-21-17(22)10-26-19(23)12-8-13(20)18-16(9-12)27-11-28-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyUABZVODTUQOKBV-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.43
Rot. Bonds8

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567777) has the molecular formula C19H18ClNO7 and a molecular weight of 407.81 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567777
Molecular FormulaC19H18ClNO7
Molecular Weight407.81 g/mol
Exact Mass407.08
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO7/c1-24-14-4-2-3-5-15(14)25-7-6-21-17(22)10-26-19(23)12-8-13(20)18-16(9-12)27-11-28-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyUABZVODTUQOKBV-UHFFFAOYSA-N
XLogP2.43
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806743
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 9014536
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567777) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is COc1ccccc1OCCNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is UABZVODTUQOKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO7/c1-24-14-4-2-3-5-15(14)25-7-6-21-17(22)10-26-19(23)12-8-13(20)18-16(9-12)27-11-28-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 407.81 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).