[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C21H23NO8 — CID 8012995

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-25-17-9-13(10-18(26-2)20(17)27-3)21(24)30-12-19(23)22-14-5-6-15-16(11-14)29-8-4-7-28-15/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,23)
InChIKeyZOSZGUKVYUNENP-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.67
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8012995) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID8012995
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-25-17-9-13(10-18(26-2)20(17)27-3)21(24)30-12-19(23)22-14-5-6-15-16(11-14)29-8-4-7-28-15/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,23)
InChIKeyZOSZGUKVYUNENP-UHFFFAOYSA-N
XLogP2.67
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517088
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 8012995) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc(OC)c1OC.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ZOSZGUKVYUNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-25-17-9-13(10-18(26-2)20(17)27-3)21(24)30-12-19(23)22-14-5-6-15-16(11-14)29-8-4-7-28-15/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 417.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).