4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid

C27H28N2O3 — CID 70690589

IUPAC4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)21-11-13-25(29-17-21)20-12-14-26(32-18(2)3)22(15-20)16-28/h5,7,9,11-15,17-18H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyHXNNPYAGWJIBNA-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.04
Rot. Bonds9

About 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid

4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid (PubChem CID 70690589) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid
PubChem CID70690589
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)21-11-13-25(29-17-21)20-12-14-26(32-18(2)3)22(15-20)16-28/h5,7,9,11-15,17-18H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyHXNNPYAGWJIBNA-UHFFFAOYSA-N
XLogP6.04
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid (CID 70690589) is 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nc1.
What is the InChIKey of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid?
The InChIKey is HXNNPYAGWJIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)21-11-13-25(29-17-21)20-12-14-26(32-18(2)3)22(15-20)16-28/h5,7,9,11-15,17-18H,4,6,8,10H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid?
4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid has a molecular weight of 428.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-3-pyridinyl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).