sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate

C14H16BrNaO4 — CID 155413259

IUPACsodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
SMILESCCOCC(Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H17BrO4.Na/c1-2-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyVSGYIVRHJSXCSU-UHFFFAOYSA-M
MW351.17 g/mol
LogP-1.14
Rot. Bonds7

About sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate

sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate (PubChem CID 155413259) has the molecular formula C14H16BrNaO4 and a molecular weight of 351.17 g/mol. Its IUPAC name is sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate.

Molecular Properties

Compound Namesodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
PubChem CID155413259
Molecular FormulaC14H16BrNaO4
Molecular Weight351.17 g/mol
Exact Mass350.01
IUPAC Namesodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
SMILESCCOCC(Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H17BrO4.Na/c1-2-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyVSGYIVRHJSXCSU-UHFFFAOYSA-M
XLogP-1.14
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
CID 155744261
sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
CID 155744262
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
4-chloro-2-(2,4-dibromophenoxy)butanoate
CID 57361990
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
[5-bromo-2-(1-ethoxypropan-2-yloxy)phenyl]methanamine
CID 103486275
N-(4-bromo-2-cyclopropylphenyl)acetamide
CID 70079841
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate?
The IUPAC name of sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate (CID 155413259) is sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate.
What is the SMILES notation for sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate?
The canonical SMILES for sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate is CCOCC(Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate?
The InChIKey is VSGYIVRHJSXCSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17BrO4.Na/c1-2-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate?
sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate has a molecular weight of 351.17 g/mol, XLogP of -1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate is sourced from PubChem (CID 155413259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).