2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid

C25H30N2O3 — CID 46889148

IUPAC2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-4-25(2,3)15-20-16-26-23(27-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)30-17-24(28)29/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyPLYSMWJHSAZJFO-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.30
Rot. Bonds10

About 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid

2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid (PubChem CID 46889148) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid
PubChem CID46889148
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-4-25(2,3)15-20-16-26-23(27-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)30-17-24(28)29/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyPLYSMWJHSAZJFO-UHFFFAOYSA-N
XLogP5.30
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid (CID 46889148) is 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid is CCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid?
The InChIKey is PLYSMWJHSAZJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-25(2,3)15-20-16-26-23(27-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)30-17-24(28)29/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid?
2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid has a molecular weight of 406.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 46889148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).