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

C23H26N2O2 — CID 46881642

IUPAC2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H26N2O2/c1-16(2)7-13-19-15-24-22(25-19)14-10-17-8-11-18(12-9-17)20-5-3-4-6-21(20)23(26)27/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyHWZRPXOVLFEPKD-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.15
Rot. Bonds8

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

2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881642) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881642
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H26N2O2/c1-16(2)7-13-19-15-24-22(25-19)14-10-17-8-11-18(12-9-17)20-5-3-4-6-21(20)23(26)27/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyHWZRPXOVLFEPKD-UHFFFAOYSA-N
XLogP5.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881642) is 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is CC(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is HWZRPXOVLFEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16(2)7-13-19-15-24-22(25-19)14-10-17-8-11-18(12-9-17)20-5-3-4-6-21(20)23(26)27/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(3-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).