methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate

C18H16O6 — CID 5214239

IUPACmethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16O6/c1-21-18(20)13-3-5-14(6-4-13)24-17(19)11-12-2-7-15-16(10-12)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3
InChIKeyPBHZJHCWKWDWIU-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate

methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate (PubChem CID 5214239) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
PubChem CID5214239
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16O6/c1-21-18(20)13-3-5-14(6-4-13)24-17(19)11-12-2-7-15-16(10-12)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3
InChIKeyPBHZJHCWKWDWIU-UHFFFAOYSA-N
XLogP2.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorobenzoyl)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7931073
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 26239434
methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
CID 60619120
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
2-(4-propoxyphenoxy)ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324017
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 18159237
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate (CID 5214239) is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate?
The InChIKey is PBHZJHCWKWDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-21-18(20)13-3-5-14(6-4-13)24-17(19)11-12-2-7-15-16(10-12)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate?
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate has a molecular weight of 328.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate is sourced from PubChem (CID 5214239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).