3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C26H22N2O3 — CID 59132653

IUPAC3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-2-5-21(16-25(29)30)19-12-14-22(15-13-19)31-17-18-8-10-20(11-9-18)26-27-23-6-3-4-7-24(23)28-26/h3-4,6-15,21H,16-17H2,1H3,(H,27,28)(H,29,30)
InChIKeyXHZSUOBXSHMFIJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.39
Rot. Bonds7

About 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 59132653) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID59132653
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-2-5-21(16-25(29)30)19-12-14-22(15-13-19)31-17-18-8-10-20(11-9-18)26-27-23-6-3-4-7-24(23)28-26/h3-4,6-15,21H,16-17H2,1H3,(H,27,28)(H,29,30)
InChIKeyXHZSUOBXSHMFIJ-UHFFFAOYSA-N
XLogP5.39
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
2-(4-phenylmethoxyphenyl)-1H-benzimidazole
CID 159450012
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
2-[4-[2-(4-phenylmethoxyphenoxy)ethoxy]phenyl]-1H-benzimidazole
CID 168555593
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 59132653) is 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XHZSUOBXSHMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-2-5-21(16-25(29)30)19-12-14-22(15-13-19)31-17-18-8-10-20(11-9-18)26-27-23-6-3-4-7-24(23)28-26/h3-4,6-15,21H,16-17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 410.47 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 59132653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).