5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid

C38H34N2O4 — CID 10627461

IUPAC5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid
SMILESCC(CCCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H34N2O4/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)
InChIKeyDZIRWXAINMQMOJ-UHFFFAOYSA-N
MW582.70 g/mol
LogP8.50
Rot. Bonds12

About 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid

5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid (PubChem CID 10627461) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid
PubChem CID10627461
Molecular FormulaC38H34N2O4
Molecular Weight582.70 g/mol
Exact Mass582.25
IUPAC Name5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid
SMILESCC(CCCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H34N2O4/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)
InChIKeyDZIRWXAINMQMOJ-UHFFFAOYSA-N
XLogP8.50
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid?
The IUPAC name of 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid (CID 10627461) is 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid?
The canonical SMILES for 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid is CC(CCCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid?
The InChIKey is DZIRWXAINMQMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O4/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).
What are the key properties of 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid?
5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid has a molecular weight of 582.70 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 10627461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).