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

C27H28N2O3 — CID 70692743

IUPAC4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cn1
InChIInChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)25-13-11-21(17-29-25)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)
InChIKeyGQHRNSYYZPNZMA-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.04
Rot. Bonds9

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

4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid (PubChem CID 70692743) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
PubChem CID70692743
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cn1
InChIInChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)25-13-11-21(17-29-25)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)
InChIKeyGQHRNSYYZPNZMA-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-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid with MolForge

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Related Compounds

Bisacodyl
CID 2391
Pranoprofen
CID 4888
2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
US10155760, Example 48
CID 118429888
4-(2-Cyano-5-(3-pyridylmethoxy)phenoxy)-4-(2-methylphenyl)butanoic acid
CID 22010149
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
(R)-4-[2-Cyano-5-(pyridin-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10453733
(2S)-2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
CID 10547407
[2-Cyano-5-(pyridin-4-ylmethoxy)-phenoxy]-o-tolyl-acetic acid
CID 10619391

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid (CID 70692743) is 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cn1.
What is the InChIKey of 4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
The InChIKey is GQHRNSYYZPNZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)25-13-11-21(17-29-25)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-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid?
4-[3-[5-(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-[5-(3-cyano-4-propan-2-yloxyphenyl)-2-pyridinyl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70692743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).