2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

C37H32N2O4 — CID 10698648

IUPAC2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H32N2O4/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30/h3-22,35H,23-24H2,1-2H3,(H,40,41)
InChIKeyWJCGMNKAQVSRCR-UHFFFAOYSA-N
MW568.67 g/mol
LogP8.18
Rot. Bonds10

About 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 10698648) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID10698648
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Name2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H32N2O4/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30/h3-22,35H,23-24H2,1-2H3,(H,40,41)
InChIKeyWJCGMNKAQVSRCR-UHFFFAOYSA-N
XLogP8.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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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Related Compounds

CID 123723
CID 123723
CID 101018054
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CID 9850972
CID 9850972
CID 129863
CID 129863
CID 70696345
CID 70696345
CID 9804436
CID 9804436
CID 9847235
CID 9847235
CID 9867465
CID 9867465
CID 9867467
CID 9867467
CID 9951001
CID 9951001
CID 9999718
CID 9999718
CID 10247237
CID 10247237

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (CID 10698648) is 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is CC(C)(C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is WJCGMNKAQVSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-37(2,36(40)41)35(27-13-19-31(20-14-27)42-23-29-17-11-25-7-3-5-9-33(25)38-29)28-15-21-32(22-16-28)43-24-30-18-12-26-8-4-6-10-34(26)39-30/h3-22,35H,23-24H2,1-2H3,(H,40,41).
What are the key properties of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10698648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).