[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate

C25H20ClNO6 — CID 4802993

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20ClNO6/c1-15(24(29)27-13-16-6-11-21-22(12-16)32-14-31-21)33-25(30)20-5-3-2-4-19(20)23(28)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3,(H,27,29)
InChIKeyKNRHNUKNOARNMB-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.16
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 4802993) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
PubChem CID4802993
Molecular FormulaC25H20ClNO6
Molecular Weight465.89 g/mol
Exact Mass465.10
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20ClNO6/c1-15(24(29)27-13-16-6-11-21-22(12-16)32-14-31-21)33-25(30)20-5-3-2-4-19(20)23(28)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3,(H,27,29)
InChIKeyKNRHNUKNOARNMB-UHFFFAOYSA-N
XLogP4.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2631259
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate (CID 4802993) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate is CC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is KNRHNUKNOARNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-15(24(29)27-13-16-6-11-21-22(12-16)32-14-31-21)33-25(30)20-5-3-2-4-19(20)23(28)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3,(H,27,29).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 465.89 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 4802993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).