1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate

C23H20O7 — CID 9243949

IUPAC1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H20O7/c1-25-20-10-16(23(24)30-17-8-9-18-19(12-17)29-14-28-18)11-21(26-2)22(20)27-13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyAJLYOSGBRVLOTP-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.23
Rot. Bonds7

About 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate

1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate (PubChem CID 9243949) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
PubChem CID9243949
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H20O7/c1-25-20-10-16(23(24)30-17-8-9-18-19(12-17)29-14-28-18)11-21(26-2)22(20)27-13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyAJLYOSGBRVLOTP-UHFFFAOYSA-N
XLogP4.23
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7913306
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
CID 2471016
1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate
CID 19698768
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate (CID 9243949) is 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The InChIKey is AJLYOSGBRVLOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O7/c1-25-20-10-16(23(24)30-17-8-9-18-19(12-17)29-14-28-18)11-21(26-2)22(20)27-13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate?
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate has a molecular weight of 408.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 9243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).