sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate

C25H25NaO3 — CID 23670640

IUPACsodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate
SMILESCCc1cccc(CC(C)(Oc2ccc(Cc3ccccc3)cc2)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C25H26O3.Na/c1-3-19-10-7-11-22(16-19)18-25(2,24(26)27)28-23-14-12-21(13-15-23)17-20-8-5-4-6-9-20;/h4-16H,3,17-18H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyZYPMCSAHDGSGKF-UHFFFAOYSA-M
MW396.46 g/mol
LogP0.97
Rot. Bonds8

About sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate

sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate (PubChem CID 23670640) has the molecular formula C25H25NaO3 and a molecular weight of 396.46 g/mol. Its IUPAC name is sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate
PubChem CID23670640
Molecular FormulaC25H25NaO3
Molecular Weight396.46 g/mol
Exact Mass396.17
IUPAC Namesodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate
SMILESCCc1cccc(CC(C)(Oc2ccc(Cc3ccccc3)cc2)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C25H26O3.Na/c1-3-19-10-7-11-22(16-19)18-25(2,24(26)27)28-23-14-12-21(13-15-23)17-20-8-5-4-6-9-20;/h4-16H,3,17-18H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyZYPMCSAHDGSGKF-UHFFFAOYSA-M
XLogP0.97
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylphenoxy)-2-methylpentanamide
CID 92967593
sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 141244068
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
4-[[3-[2-(4-carboxyphenyl)-2-phenylpropyl]phenyl]methyl]benzoic acid
CID 129294829
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
2-(4-benzylphenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62353813
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate?
The IUPAC name of sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate (CID 23670640) is sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate.
What is the SMILES notation for sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate?
The canonical SMILES for sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate is CCc1cccc(CC(C)(Oc2ccc(Cc3ccccc3)cc2)C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate?
The InChIKey is ZYPMCSAHDGSGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26O3.Na/c1-3-19-10-7-11-22(16-19)18-25(2,24(26)27)28-23-14-12-21(13-15-23)17-20-8-5-4-6-9-20;/h4-16H,3,17-18H2,1-2H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate?
sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate has a molecular weight of 396.46 g/mol, XLogP of 0.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-benzylphenoxy)-3-(3-ethylphenyl)-2-methylpropanoate is sourced from PubChem (CID 23670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).