imidazol-1-ylmethyl 3-phenylpropanoate

C13H14N2O2 — CID 14596119

IUPACimidazol-1-ylmethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCn1ccnc1
InChIInChI=1S/C13H14N2O2/c16-13(17-11-15-9-8-14-10-15)7-6-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeyNHWZRUMEPYFBLP-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.02
Rot. Bonds5

About imidazol-1-ylmethyl 3-phenylpropanoate

imidazol-1-ylmethyl 3-phenylpropanoate (PubChem CID 14596119) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is imidazol-1-ylmethyl 3-phenylpropanoate.

Molecular Properties

Compound Nameimidazol-1-ylmethyl 3-phenylpropanoate
PubChem CID14596119
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameimidazol-1-ylmethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCn1ccnc1
InChIInChI=1S/C13H14N2O2/c16-13(17-11-15-9-8-14-10-15)7-6-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeyNHWZRUMEPYFBLP-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
1-imidazol-1-ylethyl 3-phenylpropanoate
CID 14596123
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1-(8-phenyloctyl)imidazole
CID 102394184
azane;benzyl 3-phenylpropanoate
CID 175136325
2-phenylethyl imidazole-1-carboxylate
CID 15371420
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913
4-[2-(imidazol-1-ylmethoxycarbonyl)benzoyl]benzoic acid
CID 175063625
methyl 2-benzyl-3-imidazol-1-ylpropanoate
CID 15018129
2-chloroethyl 3-phenylpropanoate
CID 13096483
2-bromoethyl 3-phenylpropanoate
CID 101450584

Frequently Asked Questions

What is the IUPAC name of imidazol-1-ylmethyl 3-phenylpropanoate?
The IUPAC name of imidazol-1-ylmethyl 3-phenylpropanoate (CID 14596119) is imidazol-1-ylmethyl 3-phenylpropanoate.
What is the SMILES notation for imidazol-1-ylmethyl 3-phenylpropanoate?
The canonical SMILES for imidazol-1-ylmethyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCn1ccnc1.
What is the InChIKey of imidazol-1-ylmethyl 3-phenylpropanoate?
The InChIKey is NHWZRUMEPYFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17-11-15-9-8-14-10-15)7-6-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2.
What are the key properties of imidazol-1-ylmethyl 3-phenylpropanoate?
imidazol-1-ylmethyl 3-phenylpropanoate has a molecular weight of 230.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-ylmethyl 3-phenylpropanoate is sourced from PubChem (CID 14596119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).