[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

C19H18ClNO6 — CID 2356434

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO6/c1-19(2,27-14-6-3-12(20)4-7-14)18(23)24-10-17(22)21-13-5-8-15-16(9-13)26-11-25-15/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyDECQAMGWFAOEOW-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.41
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 2356434) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID2356434
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO6/c1-19(2,27-14-6-3-12(20)4-7-14)18(23)24-10-17(22)21-13-5-8-15-16(9-13)26-11-25-15/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyDECQAMGWFAOEOW-UHFFFAOYSA-N
XLogP3.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23995591
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-chloro-2-methoxybenzoate
CID 50929778
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793726
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2340547
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 2356434) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is DECQAMGWFAOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-19(2,27-14-6-3-12(20)4-7-14)18(23)24-10-17(22)21-13-5-8-15-16(9-13)26-11-25-15/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 391.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 2356434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).