2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid

C16H16N2O4 — CID 70434301

IUPAC2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid
SMILESC=CCC(Cc1ncc[nH]1)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-5-11(10-14-17-8-9-18-14)22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20)
InChIKeyTZYKDLGFOPLULD-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds7

About 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid

2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid (PubChem CID 70434301) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid
PubChem CID70434301
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid
SMILESC=CCC(Cc1ncc[nH]1)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-5-11(10-14-17-8-9-18-14)22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20)
InChIKeyTZYKDLGFOPLULD-UHFFFAOYSA-N
XLogP2.45
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-2-yl)benzoic acid
CID 16767379
2-(1H-imidazol-2-yl)benzoic acid hydrochloride
CID 69589833
Ethylmethylimidazolium phthalate
CID 134716455
methyl 4-[(E)-3-(imidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoate
CID 18399528
methyl 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 53855027
2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
CID 70209332
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70210594
2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 70210596
2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
CID 70296805
2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
CID 70299306
methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
CID 70300722
4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 70302858

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid?
The IUPAC name of 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid (CID 70434301) is 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid is C=CCC(Cc1ncc[nH]1)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid?
The InChIKey is TZYKDLGFOPLULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-5-11(10-14-17-8-9-18-14)22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid?
2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid is sourced from PubChem (CID 70434301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).