2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

C25H27NO3 — CID 67739403

IUPAC2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCc2ccc3ccccc3n2)c(C2CCCCC2)c1
InChIInChI=1S/C25H27NO3/c1-17(25(27)28)20-12-14-24(22(15-20)18-7-3-2-4-8-18)29-16-21-13-11-19-9-5-6-10-23(19)26-21/h5-6,9-15,17-18H,2-4,7-8,16H2,1H3,(H,27,28)
InChIKeySRQIXRYEEFRBGZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.05
Rot. Bonds6

About 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 67739403) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID67739403
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCc2ccc3ccccc3n2)c(C2CCCCC2)c1
InChIInChI=1S/C25H27NO3/c1-17(25(27)28)20-12-14-24(22(15-20)18-7-3-2-4-8-18)29-16-21-13-11-19-9-5-6-10-23(19)26-21/h5-6,9-15,17-18H,2-4,7-8,16H2,1H3,(H,27,28)
InChIKeySRQIXRYEEFRBGZ-UHFFFAOYSA-N
XLogP6.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (CID 67739403) is 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is CC(C(=O)O)c1ccc(OCc2ccc3ccccc3n2)c(C2CCCCC2)c1.
What is the InChIKey of 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is SRQIXRYEEFRBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-17(25(27)28)20-12-14-24(22(15-20)18-7-3-2-4-8-18)29-16-21-13-11-19-9-5-6-10-23(19)26-21/h5-6,9-15,17-18H,2-4,7-8,16H2,1H3,(H,27,28).
What are the key properties of 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 389.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 67739403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).