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

C28H29NO3 — CID 70688528

IUPAC4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
InChIInChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyZKCIQVSIYOCDQA-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.65
Rot. Bonds9

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

4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid (PubChem CID 70688528) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid
PubChem CID70688528
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
InChIInChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyZKCIQVSIYOCDQA-UHFFFAOYSA-N
XLogP6.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid (CID 70688528) is 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1.
What is the InChIKey of 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid?
The InChIKey is ZKCIQVSIYOCDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid?
4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid has a molecular weight of 427.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70688528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).