sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate

C25H22ClN2NaO4 — CID 23665514

IUPACsodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1cccc(CN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C25H23ClN2O4.Na/c1-25(2,23(29)30)32-20-7-5-6-18(14-20)16-28(15-17-10-12-19(26)13-11-17)24-27-21-8-3-4-9-22(21)31-24;/h3-14H,15-16H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyAKNDVZSNROSVKI-UHFFFAOYSA-M
MW472.90 g/mol
LogP1.60
Rot. Bonds8

About sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate

sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 23665514) has the molecular formula C25H22ClN2NaO4 and a molecular weight of 472.90 g/mol. Its IUPAC name is sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID23665514
Molecular FormulaC25H22ClN2NaO4
Molecular Weight472.90 g/mol
Exact Mass472.12
IUPAC Namesodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1cccc(CN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C25H23ClN2O4.Na/c1-25(2,23(29)30)32-20-7-5-6-18(14-20)16-28(15-17-10-12-19(26)13-11-17)24-27-21-8-3-4-9-22(21)31-24;/h3-14H,15-16H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyAKNDVZSNROSVKI-UHFFFAOYSA-M
XLogP1.60
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 23665514) is sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate is CC(C)(Oc1cccc(CN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)c1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is AKNDVZSNROSVKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23ClN2O4.Na/c1-25(2,23(29)30)32-20-7-5-6-18(14-20)16-28(15-17-10-12-19(26)13-11-17)24-27-21-8-3-4-9-22(21)31-24;/h3-14H,15-16H2,1-2H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 472.90 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 23665514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).