sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

C18H18ClNaO3 — CID 141244068

IUPACsodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1cccc(Cc2ccc(Cl)cc2)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C18H19ClO3.Na/c1-3-18(2,17(20)21)22-16-6-4-5-14(12-16)11-13-7-9-15(19)10-8-13;/h4-10,12H,3,11H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyWSXMADMMQXRRGK-UHFFFAOYSA-M
MW340.78 g/mol
LogP0.23
Rot. Bonds6

About sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (PubChem CID 141244068) has the molecular formula C18H18ClNaO3 and a molecular weight of 340.78 g/mol. Its IUPAC name is sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Namesodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
PubChem CID141244068
Molecular FormulaC18H18ClNaO3
Molecular Weight340.78 g/mol
Exact Mass340.08
IUPAC Namesodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1cccc(Cc2ccc(Cl)cc2)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C18H19ClO3.Na/c1-3-18(2,17(20)21)22-16-6-4-5-14(12-16)11-13-7-9-15(19)10-8-13;/h4-10,12H,3,11H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyWSXMADMMQXRRGK-UHFFFAOYSA-M
XLogP0.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
CID 162326192
sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate
CID 23670640
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23665514
1-chloro-4-[(3-ethylphenyl)methyl]benzene
CID 142052916
2-(3-chlorophenoxy)-2-methylpropanoate
CID 7686050
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-chloro-4-[2-(3-propan-2-yloxyphenyl)ethyl]benzene
CID 91551741

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The IUPAC name of sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (CID 141244068) is sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The canonical SMILES for sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is CCC(C)(Oc1cccc(Cc2ccc(Cl)cc2)c1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The InChIKey is WSXMADMMQXRRGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClO3.Na/c1-3-18(2,17(20)21)22-16-6-4-5-14(12-16)11-13-7-9-15(19)10-8-13;/h4-10,12H,3,11H2,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate has a molecular weight of 340.78 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 141244068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).