sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate

C37H31N2NaO4 — CID 23686548

IUPACsodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCC(C)(C(=O)[O-])C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30;/h3-22,35H,23-24H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyRONOJDAWZYPVMO-UHFFFAOYSA-M
MW590.66 g/mol
LogP3.85
Rot. Bonds10

About sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate

sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (PubChem CID 23686548) has the molecular formula C37H31N2NaO4 and a molecular weight of 590.66 g/mol. Its IUPAC name is sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
PubChem CID23686548
Molecular FormulaC37H31N2NaO4
Molecular Weight590.66 g/mol
Exact Mass590.22
IUPAC Namesodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCC(C)(C(=O)[O-])C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30;/h3-22,35H,23-24H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyRONOJDAWZYPVMO-UHFFFAOYSA-M
XLogP3.85
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (CID 23686548) is sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is CC(C)(C(=O)[O-])C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The InChIKey is RONOJDAWZYPVMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H32N2O4.Na/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30;/h3-22,35H,23-24H2,1-2H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 590.66 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 23686548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).