[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

C20H19F2NO7 — CID 18777281

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO7/c1-11(18(24)23-13-4-6-14-17(10-13)28-8-7-27-14)29-19(25)12-3-5-15(30-20(21)22)16(9-12)26-2/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24)
InChIKeyVNWAXQQGLZSRBL-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.25
Rot. Bonds7

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 18777281) has the molecular formula C20H19F2NO7 and a molecular weight of 423.37 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID18777281
Molecular FormulaC20H19F2NO7
Molecular Weight423.37 g/mol
Exact Mass423.11
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO7/c1-11(18(24)23-13-4-6-14-17(10-13)28-8-7-27-14)29-19(25)12-3-5-15(30-20(21)22)16(9-12)26-2/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24)
InChIKeyVNWAXQQGLZSRBL-UHFFFAOYSA-N
XLogP3.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzamide
CID 1000603
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986008
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 2614805
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 18777281) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is VNWAXQQGLZSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO7/c1-11(18(24)23-13-4-6-14-17(10-13)28-8-7-27-14)29-19(25)12-3-5-15(30-20(21)22)16(9-12)26-2/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 423.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 18777281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).