2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid

C37H32N2O4 — CID 10698650

IUPAC2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
SMILESCC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C37H32N2O4/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31/h2-21,25,34H,22-24H2,1H3,(H,40,41)
InChIKeyACYVXXNWHUCEEM-UHFFFAOYSA-N
MW568.67 g/mol
LogP8.18
Rot. Bonds11

About 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid

2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid (PubChem CID 10698650) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
PubChem CID10698650
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Name2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
SMILESCC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C37H32N2O4/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31/h2-21,25,34H,22-24H2,1H3,(H,40,41)
InChIKeyACYVXXNWHUCEEM-UHFFFAOYSA-N
XLogP8.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The IUPAC name of 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid (CID 10698650) is 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid is CC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The InChIKey is ACYVXXNWHUCEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31/h2-21,25,34H,22-24H2,1H3,(H,40,41).
What are the key properties of 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid has a molecular weight of 568.67 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid is sourced from PubChem (CID 10698650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).