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

C26H30N2O2 — CID 46881602

IUPAC2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCCC3)[nH]2)cc1
InChIInChI=1S/C26H30N2O2/c29-26(30)24-10-6-5-9-23(24)21-14-11-19(12-15-21)13-16-25-27-18-22(28-25)17-20-7-3-1-2-4-8-20/h5-6,9-12,14-15,18,20H,1-4,7-8,13,16-17H2,(H,27,28)(H,29,30)
InChIKeyPZIMJMNMONEFTO-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.07
Rot. Bonds7

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

2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881602) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881602
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCCC3)[nH]2)cc1
InChIInChI=1S/C26H30N2O2/c29-26(30)24-10-6-5-9-23(24)21-14-11-19(12-15-21)13-16-25-27-18-22(28-25)17-20-7-3-1-2-4-8-20/h5-6,9-12,14-15,18,20H,1-4,7-8,13,16-17H2,(H,27,28)(H,29,30)
InChIKeyPZIMJMNMONEFTO-UHFFFAOYSA-N
XLogP6.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.07
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-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881602) is 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCCC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is PZIMJMNMONEFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-26(30)24-10-6-5-9-23(24)21-14-11-19(12-15-21)13-16-25-27-18-22(28-25)17-20-7-3-1-2-4-8-20/h5-6,9-12,14-15,18,20H,1-4,7-8,13,16-17H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 402.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).