sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate

C39H33N2NaO4 — CID 23713993

IUPACsodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na+]
InChIInChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);/q;+1/p-1
InChIKeyIXYWDQNPHVVJMC-UHFFFAOYSA-M
MW616.69 g/mol
LogP4.17
Rot. Bonds9

About sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate

sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate (PubChem CID 23713993) has the molecular formula C39H33N2NaO4 and a molecular weight of 616.69 g/mol. Its IUPAC name is sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
PubChem CID23713993
Molecular FormulaC39H33N2NaO4
Molecular Weight616.69 g/mol
Exact Mass616.23
IUPAC Namesodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na+]
InChIInChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);/q;+1/p-1
InChIKeyIXYWDQNPHVVJMC-UHFFFAOYSA-M
XLogP4.17
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
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 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate (CID 23713993) is sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate is O=C([O-])C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na+].
What is the InChIKey of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The InChIKey is IXYWDQNPHVVJMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);/q;+1/p-1.
What are the key properties of sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate has a molecular weight of 616.69 g/mol, XLogP of 4.17, 9 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]cyclohexane-1-carboxylate is sourced from PubChem (CID 23713993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).