prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate

C16H16N2O2 — CID 70359763

IUPACprop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate
SMILESC=CCOC(=O)c1cccc(C(C=C)c2cnc[nH]2)c1
InChIInChI=1S/C16H16N2O2/c1-3-8-20-16(19)13-7-5-6-12(9-13)14(4-2)15-10-17-11-18-15/h3-7,9-11,14H,1-2,8H2,(H,17,18)
InChIKeyVIDSKTBTWAMFCA-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.07
Rot. Bonds6

About prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate

prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate (PubChem CID 70359763) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate
PubChem CID70359763
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nameprop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate
SMILESC=CCOC(=O)c1cccc(C(C=C)c2cnc[nH]2)c1
InChIInChI=1S/C16H16N2O2/c1-3-8-20-16(19)13-7-5-6-12(9-13)14(4-2)15-10-17-11-18-15/h3-7,9-11,14H,1-2,8H2,(H,17,18)
InChIKeyVIDSKTBTWAMFCA-UHFFFAOYSA-N
XLogP3.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate?
The IUPAC name of prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate (CID 70359763) is prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate?
The canonical SMILES for prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate is C=CCOC(=O)c1cccc(C(C=C)c2cnc[nH]2)c1.
What is the InChIKey of prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate?
The InChIKey is VIDSKTBTWAMFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-8-20-16(19)13-7-5-6-12(9-13)14(4-2)15-10-17-11-18-15/h3-7,9-11,14H,1-2,8H2,(H,17,18).
What are the key properties of prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate?
prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate has a molecular weight of 268.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate is sourced from PubChem (CID 70359763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).