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

C37H31N2NaO4 — CID 23690851

IUPACsodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
SMILESCC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;/h2-21H,22-25H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyIQIPMOPRODKMFM-UHFFFAOYSA-M
MW590.66 g/mol
LogP3.78
Rot. Bonds11

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

sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate (PubChem CID 23690851) has the molecular formula C37H31N2NaO4 and a molecular weight of 590.66 g/mol. Its IUPAC name is sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate.

Molecular Properties

Compound Namesodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
PubChem CID23690851
Molecular FormulaC37H31N2NaO4
Molecular Weight590.66 g/mol
Exact Mass590.22
IUPAC Namesodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
SMILESCC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;/h2-21H,22-25H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyIQIPMOPRODKMFM-UHFFFAOYSA-M
XLogP3.78
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The IUPAC name of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate (CID 23690851) is sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate.
What is the SMILES notation for sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The canonical SMILES for sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate is CC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The InChIKey is IQIPMOPRODKMFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H32N2O4.Na/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;/h2-21H,22-25H2,1H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate has a molecular weight of 590.66 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate is sourced from PubChem (CID 23690851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).