4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid

C26H27NO3S — CID 70692732

IUPAC4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29)
InChIKeySMPZZBONSVXGRC-UHFFFAOYSA-N
MW433.57 g/mol
LogP6.71
Rot. Bonds9

About 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid

4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid (PubChem CID 70692732) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
PubChem CID70692732
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29)
InChIKeySMPZZBONSVXGRC-UHFFFAOYSA-N
XLogP6.71
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid (CID 70692732) is 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid?
The InChIKey is SMPZZBONSVXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid?
4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid has a molecular weight of 433.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).