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

C24H26N2O3 — CID 46881605

IUPAC2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1
InChIInChI=1S/C24H26N2O3/c27-24(28)22-4-2-1-3-21(22)19-8-5-17(6-9-19)7-10-23-25-16-20(26-23)15-18-11-13-29-14-12-18/h1-6,8-9,16,18H,7,10-15H2,(H,25,26)(H,27,28)
InChIKeyLJXLTARUYZNXPN-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.53
Rot. Bonds7

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

2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881605) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881605
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1
InChIInChI=1S/C24H26N2O3/c27-24(28)22-4-2-1-3-21(22)19-8-5-17(6-9-19)7-10-23-25-16-20(26-23)15-18-11-13-29-14-12-18/h1-6,8-9,16,18H,7,10-15H2,(H,25,26)(H,27,28)
InChIKeyLJXLTARUYZNXPN-UHFFFAOYSA-N
XLogP4.53
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881605) is 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is LJXLTARUYZNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-24(28)22-4-2-1-3-21(22)19-8-5-17(6-9-19)7-10-23-25-16-20(26-23)15-18-11-13-29-14-12-18/h1-6,8-9,16,18H,7,10-15H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).