sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate

C35H27N2NaO4 — CID 23679107

IUPACsodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCC(C(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C35H28N2O4.Na/c1-35(34(38)39,26-12-18-30(19-13-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28)27-14-20-31(21-15-27)41-23-29-17-11-25-7-3-5-9-33(25)37-29;/h2-21H,22-23H2,1H3,(H,38,39);/q;+1/p-1
InChIKeyXBOHXBWZLJXMHK-UHFFFAOYSA-M
MW562.60 g/mol
LogP3.00
Rot. Bonds9

About sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate

sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (PubChem CID 23679107) has the molecular formula C35H27N2NaO4 and a molecular weight of 562.60 g/mol. Its IUPAC name is sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
PubChem CID23679107
Molecular FormulaC35H27N2NaO4
Molecular Weight562.60 g/mol
Exact Mass562.19
IUPAC Namesodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCC(C(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C35H28N2O4.Na/c1-35(34(38)39,26-12-18-30(19-13-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28)27-14-20-31(21-15-27)41-23-29-17-11-25-7-3-5-9-33(25)37-29;/h2-21H,22-23H2,1H3,(H,38,39);/q;+1/p-1
InChIKeyXBOHXBWZLJXMHK-UHFFFAOYSA-M
XLogP3.00
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (CID 23679107) is sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is CC(C(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The InChIKey is XBOHXBWZLJXMHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28N2O4.Na/c1-35(34(38)39,26-12-18-30(19-13-26)40-22-28-16-10-24-6-2-4-8-32(24)36-28)27-14-20-31(21-15-27)41-23-29-17-11-25-7-3-5-9-33(25)37-29;/h2-21H,22-23H2,1H3,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 562.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 23679107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).