sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate

C20H22NNaO4 — CID 2725048

IUPACsodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeySWDPIHPGORBMFR-UHFFFAOYSA-M
MW363.39 g/mol
LogP-0.60
Rot. Bonds6

About sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate

sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate (PubChem CID 2725048) has the molecular formula C20H22NNaO4 and a molecular weight of 363.39 g/mol. Its IUPAC name is sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate
PubChem CID2725048
Molecular FormulaC20H22NNaO4
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Namesodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeySWDPIHPGORBMFR-UHFFFAOYSA-M
XLogP-0.60
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 122335
CID 122335
CID 2662475
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CID 2335014
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CID 1342038
CID 1342038
CID 9910505
CID 9910505
CID 791639
CID 791639
CID 797467
CID 797467
CID 893878
CID 893878
CID 1254973
CID 1254973
CID 1301261
CID 1301261
CID 1570011
CID 1570011
CID 2204351
CID 2204351

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate (CID 2725048) is sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate is Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1.[Na+].
What is the InChIKey of sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate?
The InChIKey is SWDPIHPGORBMFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate?
sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate has a molecular weight of 363.39 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 2725048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).