[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

C18H16N2O8 — CID 18099716

IUPAC[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H16N2O8/c1-25-13-4-2-3-11(16(13)22)17(23)26-8-15(21)20-18(24)19-10-5-6-12-14(7-10)28-9-27-12/h2-7,22H,8-9H2,1H3,(H2,19,20,21,24)
InChIKeyLTVFCHRHOVDEKY-UHFFFAOYSA-N
MW388.33 g/mol
LogP1.63
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (PubChem CID 18099716) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
PubChem CID18099716
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H16N2O8/c1-25-13-4-2-3-11(16(13)22)17(23)26-8-15(21)20-18(24)19-10-5-6-12-14(7-10)28-9-27-12/h2-7,22H,8-9H2,1H3,(H2,19,20,21,24)
InChIKeyLTVFCHRHOVDEKY-UHFFFAOYSA-N
XLogP1.63
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522079
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075546
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-chloro-2-methoxybenzoate
CID 50929778
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075540
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 30196257
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(methylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075718

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (CID 18099716) is [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is LTVFCHRHOVDEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-25-13-4-2-3-11(16(13)22)17(23)26-8-15(21)20-18(24)19-10-5-6-12-14(7-10)28-9-27-12/h2-7,22H,8-9H2,1H3,(H2,19,20,21,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 388.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 18099716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).