sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate

C23H21NaO8 — CID 45357799

IUPACsodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
SMILESCOc1cc(OC)cc(Oc2cccc(Oc3cc(OC)cc(OC)c3)c2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H22O8.Na/c1-26-14-8-15(27-2)11-18(10-14)30-20-6-5-7-21(22(20)23(24)25)31-19-12-16(28-3)9-17(13-19)29-4;/h5-13H,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyOFSPDEXUSWFNFJ-UHFFFAOYSA-M
MW448.40 g/mol
LogP0.67
Rot. Bonds9

About sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate

sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate (PubChem CID 45357799) has the molecular formula C23H21NaO8 and a molecular weight of 448.40 g/mol. Its IUPAC name is sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate.

Molecular Properties

Compound Namesodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
PubChem CID45357799
Molecular FormulaC23H21NaO8
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Namesodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
SMILESCOc1cc(OC)cc(Oc2cccc(Oc3cc(OC)cc(OC)c3)c2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H22O8.Na/c1-26-14-8-15(27-2)11-18(10-14)30-20-6-5-7-21(22(20)23(24)25)31-19-12-16(28-3)9-17(13-19)29-4;/h5-13H,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyOFSPDEXUSWFNFJ-UHFFFAOYSA-M
XLogP0.67
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
CID 70290550
1,3-dimethoxy-5-(2-methoxyphenoxy)benzene
CID 14020528
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
CID 62497559
lithium 3,5-dimethoxybenzoate
CID 19205782
2-bromo-6-(3,5-dimethoxyphenoxy)benzenecarboximidamide
CID 114884034
2-(3-amino-5-methoxyphenoxy)benzamide
CID 80747937
3-(2-amino-3-chlorophenoxy)-5-methoxybenzamide
CID 103566422
2-diazonio-6-methoxybenzoate
CID 134897591
1-methoxy-2-(3-methoxyphenoxy)benzene
CID 14020526
lithium (2,6-dimethoxyphenyl)-(2,4,6-trimethoxyphenyl)phosphanylmethanone
CID 18514898
[2-(3,5-dimethoxyphenoxy)-6-fluorophenyl]methanamine
CID 79517647

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate?
The IUPAC name of sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate (CID 45357799) is sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate.
What is the SMILES notation for sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate?
The canonical SMILES for sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate is COc1cc(OC)cc(Oc2cccc(Oc3cc(OC)cc(OC)c3)c2C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate?
The InChIKey is OFSPDEXUSWFNFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22O8.Na/c1-26-14-8-15(27-2)11-18(10-14)30-20-6-5-7-21(22(20)23(24)25)31-19-12-16(28-3)9-17(13-19)29-4;/h5-13H,1-4H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate?
sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate has a molecular weight of 448.40 g/mol, XLogP of 0.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate is sourced from PubChem (CID 45357799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).