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

C25H21N3O4 — CID 52934164

IUPAC4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C25H21N3O4/c29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22/h1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyABBSOSDBXAVLIX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.65
Rot. Bonds8

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

4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid (PubChem CID 52934164) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
PubChem CID52934164
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C25H21N3O4/c29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22/h1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyABBSOSDBXAVLIX-UHFFFAOYSA-N
XLogP4.65
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[2-[4-(benzylsulfonylmethyl)phenyl]ethoxy]phenyl]-1H-imidazole
CID 147036147
1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
CID 86673016
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
CID 159392368
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]pyrrolidin-2-one
CID 70926091
4-[2-[2-(2-ethylphenyl)phenoxy]ethyl]benzoic acid
CID 67576442
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
CID 159470931
ethyl 4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]benzoate
CID 67207597
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
N-[[4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]phenyl]methyl]acetamide
CID 58294111
N-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]pyrimidin-2-amine
CID 67222889
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
2-[2-(1H-imidazol-5-yl)phenoxy]acetaldehyde
CID 143884984

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid (CID 52934164) is 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is ABBSOSDBXAVLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22/h1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid?
4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 52934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).