2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid

C25H30N2O2 — CID 46882013

IUPAC2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-3-5-9-21-17-26-24(27-21)20(8-4-2)16-18-12-14-19(15-13-18)22-10-6-7-11-23(22)25(28)29/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXFCSJKSTWDYDMU-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.24
Rot. Bonds10

About 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid

2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid (PubChem CID 46882013) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid
PubChem CID46882013
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-3-5-9-21-17-26-24(27-21)20(8-4-2)16-18-12-14-19(15-13-18)22-10-6-7-11-23(22)25(28)29/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXFCSJKSTWDYDMU-UHFFFAOYSA-N
XLogP6.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.24
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-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid (CID 46882013) is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid is CCCCc1cnc(C(CCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid?
The InChIKey is XFCSJKSTWDYDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-5-9-21-17-26-24(27-21)20(8-4-2)16-18-12-14-19(15-13-18)22-10-6-7-11-23(22)25(28)29/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid?
2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid has a molecular weight of 390.53 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)pentyl]phenyl]benzoic acid is sourced from PubChem (CID 46882013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).