3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid

C16H16O6 — CID 70362441

IUPAC3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
SMILESCOc1cc(OC)c(OCOc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C16H16O6/c1-19-12-8-13(16(17)18)15(14(9-12)20-2)22-10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFMYMTTGTTAJFLG-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.82
Rot. Bonds7

About 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid

3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid (PubChem CID 70362441) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
PubChem CID70362441
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
SMILESCOc1cc(OC)c(OCOc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C16H16O6/c1-19-12-8-13(16(17)18)15(14(9-12)20-2)22-10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFMYMTTGTTAJFLG-UHFFFAOYSA-N
XLogP2.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid
CID 70362632
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
CID 70042456
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
8,10-dimethoxyphenanthridine-4-carboxylic acid
CID 101486809
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid?
The IUPAC name of 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid (CID 70362441) is 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid?
The canonical SMILES for 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid is COc1cc(OC)c(OCOc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid?
The InChIKey is FMYMTTGTTAJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-19-12-8-13(16(17)18)15(14(9-12)20-2)22-10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid?
3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid has a molecular weight of 304.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid is sourced from PubChem (CID 70362441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).