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

C22H22N2O2 — CID 46881560

IUPAC2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1
InChIInChI=1S/C22H22N2O2/c25-22(26)20-4-2-1-3-19(20)17-10-7-15(8-11-17)9-12-21-23-14-18(24-21)13-16-5-6-16/h1-4,7-8,10-11,14,16H,5-6,9,12-13H2,(H,23,24)(H,25,26)
InChIKeyAGMNPVMHDNNHHQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.51
Rot. Bonds7

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

2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881560) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881560
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1
InChIInChI=1S/C22H22N2O2/c25-22(26)20-4-2-1-3-19(20)17-10-7-15(8-11-17)9-12-21-23-14-18(24-21)13-16-5-6-16/h1-4,7-8,10-11,14,16H,5-6,9,12-13H2,(H,23,24)(H,25,26)
InChIKeyAGMNPVMHDNNHHQ-UHFFFAOYSA-N
XLogP4.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.51
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-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881560) is 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is AGMNPVMHDNNHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(26)20-4-2-1-3-19(20)17-10-7-15(8-11-17)9-12-21-23-14-18(24-21)13-16-5-6-16/h1-4,7-8,10-11,14,16H,5-6,9,12-13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 4.51, 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-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).