[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate

C18H17NO6 — CID 2122572

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO6/c1-22-14-4-2-3-12(9-14)18(21)25-11-17(20)19-13-5-6-15-16(10-13)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyYDTPAGQYHULUCV-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.26
Rot. Bonds5

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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 2122572) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID2122572
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO6/c1-22-14-4-2-3-12(9-14)18(21)25-11-17(20)19-13-5-6-15-16(10-13)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyYDTPAGQYHULUCV-UHFFFAOYSA-N
XLogP2.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 769398
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CID 2214195
CID 2214195
CID 3155160
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CID 110694558
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CID 23640024
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CID 1252935
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CID 2161567
CID 2161567

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate (CID 2122572) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is YDTPAGQYHULUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-22-14-4-2-3-12(9-14)18(21)25-11-17(20)19-13-5-6-15-16(10-13)24-8-7-23-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 2122572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).