[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C20H21NO8 — CID 2579980

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H21NO8/c1-24-16-9-13(10-17(25-2)19(16)26-3)21-18(22)11-29-20(23)12-4-5-14-15(8-12)28-7-6-27-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
InChIKeyOFAZCHKOWWKQGS-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.28
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2579980) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2579980
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H21NO8/c1-24-16-9-13(10-17(25-2)19(16)26-3)21-18(22)11-29-20(23)12-4-5-14-15(8-12)28-7-6-27-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
InChIKeyOFAZCHKOWWKQGS-UHFFFAOYSA-N
XLogP2.28
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584348
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579993

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2579980) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is COc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is OFAZCHKOWWKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8/c1-24-16-9-13(10-17(25-2)19(16)26-3)21-18(22)11-29-20(23)12-4-5-14-15(8-12)28-7-6-27-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2579980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).