sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate

C38H33N2NaO4 — CID 23683328

IUPACsodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate
SMILESCC(CCCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C38H34N2O4.Na/c1-38(24-6-11-37(41)42,29-14-20-33(21-15-29)43-25-31-18-12-27-7-2-4-9-35(27)39-31)30-16-22-34(23-17-30)44-26-32-19-13-28-8-3-5-10-36(28)40-32;/h2-5,7-10,12-23H,6,11,24-26H2,1H3,(H,41,42);/q;+1/p-1
InChIKeyVXTWJABJEKHJPV-UHFFFAOYSA-M
MW604.68 g/mol
LogP4.17
Rot. Bonds12

About sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate

sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate (PubChem CID 23683328) has the molecular formula C38H33N2NaO4 and a molecular weight of 604.68 g/mol. Its IUPAC name is sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate.

Molecular Properties

Compound Namesodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate
PubChem CID23683328
Molecular FormulaC38H33N2NaO4
Molecular Weight604.68 g/mol
Exact Mass604.23
IUPAC Namesodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate
SMILESCC(CCCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C38H34N2O4.Na/c1-38(24-6-11-37(41)42,29-14-20-33(21-15-29)43-25-31-18-12-27-7-2-4-9-35(27)39-31)30-16-22-34(23-17-30)44-26-32-19-13-28-8-3-5-10-36(28)40-32;/h2-5,7-10,12-23H,6,11,24-26H2,1H3,(H,41,42);/q;+1/p-1
InChIKeyVXTWJABJEKHJPV-UHFFFAOYSA-M
XLogP4.17
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate?
The IUPAC name of sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate (CID 23683328) is sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate.
What is the SMILES notation for sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate?
The canonical SMILES for sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate is CC(CCCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate?
The InChIKey is VXTWJABJEKHJPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H34N2O4.Na/c1-38(24-6-11-37(41)42,29-14-20-33(21-15-29)43-25-31-18-12-27-7-2-4-9-35(27)39-31)30-16-22-34(23-17-30)44-26-32-19-13-28-8-3-5-10-36(28)40-32;/h2-5,7-10,12-23H,6,11,24-26H2,1H3,(H,41,42);/q;+1/p-1.
What are the key properties of sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate?
sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate has a molecular weight of 604.68 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate is sourced from PubChem (CID 23683328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).