2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C25H30N2O3 — CID 59443576

IUPAC2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)(O)C(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-24(2,25(3,4)30)15-19-16-26-22(27-19)14-11-17-9-12-18(13-10-17)20-7-5-6-8-21(20)23(28)29/h5-10,12-13,16,30H,11,14-15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyWWJBRUSXJNHCRC-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.90
Rot. Bonds8

About 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 59443576) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID59443576
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)(O)C(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-24(2,25(3,4)30)15-19-16-26-22(27-19)14-11-17-9-12-18(13-10-17)20-7-5-6-8-21(20)23(28)29/h5-10,12-13,16,30H,11,14-15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyWWJBRUSXJNHCRC-UHFFFAOYSA-N
XLogP4.90
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 59443576) is 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is CC(C)(O)C(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is WWJBRUSXJNHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-24(2,25(3,4)30)15-19-16-26-22(27-19)14-11-17-9-12-18(13-10-17)20-7-5-6-8-21(20)23(28)29/h5-10,12-13,16,30H,11,14-15H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 59443576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).