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

C27H28N2O3 — CID 70686445

IUPAC4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cccc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C27H28N2O3/c1-4-22-19(9-6-13-27(30)31)8-5-10-23(22)25-12-7-11-24(29-25)20-14-15-26(32-18(2)3)21(16-20)17-28/h5,7-8,10-12,14-16,18H,4,6,9,13H2,1-3H3,(H,30,31)
InChIKeyXYNFZCMABOUIDI-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.04
Rot. Bonds9

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

4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid (PubChem CID 70686445) 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)-2-pyridinyl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
PubChem CID70686445
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cccc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C27H28N2O3/c1-4-22-19(9-6-13-27(30)31)8-5-10-23(22)25-12-7-11-24(29-25)20-14-15-26(32-18(2)3)21(16-20)17-28/h5,7-8,10-12,14-16,18H,4,6,9,13H2,1-3H3,(H,30,31)
InChIKeyXYNFZCMABOUIDI-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid (CID 70686445) is 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cccc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The InChIKey is XYNFZCMABOUIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-22-19(9-6-13-27(30)31)8-5-10-23(22)25-12-7-11-24(29-25)20-14-15-26(32-18(2)3)21(16-20)17-28/h5,7-8,10-12,14-16,18H,4,6,9,13H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
4-[3-[6-(3-cyano-4-propan-2-yloxyphenyl)-2-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)-2-pyridinyl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70686445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).