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

C35H27N2NaO4 — CID 23679039

IUPACsodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESO=C([O-])CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C35H28N2O4.Na/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29;/h1-20,32H,21-23H2,(H,38,39);/q;+1/p-1
InChIKeyYXZMZSURVLRZGP-UHFFFAOYSA-M
MW562.60 g/mol
LogP3.22
Rot. Bonds10

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

sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (PubChem CID 23679039) has the molecular formula C35H27N2NaO4 and a molecular weight of 562.60 g/mol. Its IUPAC name is sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Namesodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
PubChem CID23679039
Molecular FormulaC35H27N2NaO4
Molecular Weight562.60 g/mol
Exact Mass562.19
IUPAC Namesodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESO=C([O-])CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C35H28N2O4.Na/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29;/h1-20,32H,21-23H2,(H,38,39);/q;+1/p-1
InChIKeyYXZMZSURVLRZGP-UHFFFAOYSA-M
XLogP3.22
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate (CID 23679039) is sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is O=C([O-])CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The InChIKey is YXZMZSURVLRZGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28N2O4.Na/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29;/h1-20,32H,21-23H2,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate?
sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 562.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 23679039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).