[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C21H22ClNO7 — CID 16517088

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H22ClNO7/c1-12(2)30-20-15(22)8-13(9-18(20)26-3)21(25)29-11-19(24)23-14-4-5-16-17(10-14)28-7-6-27-16/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,24)
InChIKeyAJRUDHSHYKMWSX-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.70
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16517088) has the molecular formula C21H22ClNO7 and a molecular weight of 435.86 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID16517088
Molecular FormulaC21H22ClNO7
Molecular Weight435.86 g/mol
Exact Mass435.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H22ClNO7/c1-12(2)30-20-15(22)8-13(9-18(20)26-3)21(25)29-11-19(24)23-14-4-5-16-17(10-14)28-7-6-27-16/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,24)
InChIKeyAJRUDHSHYKMWSX-UHFFFAOYSA-N
XLogP3.70
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16594330
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513388
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 16517088) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is AJRUDHSHYKMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO7/c1-12(2)30-20-15(22)8-13(9-18(20)26-3)21(25)29-11-19(24)23-14-4-5-16-17(10-14)28-7-6-27-16/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 435.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16517088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).