4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid

C39H34N2O4 — CID 10746388

IUPAC4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C39H34N2O4/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)
InChIKeyPLWDMROUDGYHRO-UHFFFAOYSA-N
MW594.71 g/mol
LogP8.50
Rot. Bonds9

About 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid

4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 10746388) has the molecular formula C39H34N2O4 and a molecular weight of 594.71 g/mol. Its IUPAC name is 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
PubChem CID10746388
Molecular FormulaC39H34N2O4
Molecular Weight594.71 g/mol
Exact Mass594.25
IUPAC Name4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C39H34N2O4/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)
InChIKeyPLWDMROUDGYHRO-UHFFFAOYSA-N
XLogP8.50
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid (CID 10746388) is 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.
What is the InChIKey of 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is PLWDMROUDGYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O4/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).
What are the key properties of 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10746388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).