methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate

C14H16N2O3 — CID 10825231

IUPACmethyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)11-4-6-13(7-5-11)19-8-2-3-12-9-15-10-16-12/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyFJGYPHFPDDDEGT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.21
Rot. Bonds6

About methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate

methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate (PubChem CID 10825231) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate
PubChem CID10825231
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)11-4-6-13(7-5-11)19-8-2-3-12-9-15-10-16-12/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyFJGYPHFPDDDEGT-UHFFFAOYSA-N
XLogP2.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate (CID 10825231) is methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate is COC(=O)c1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate?
The InChIKey is FJGYPHFPDDDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-14(17)11-4-6-13(7-5-11)19-8-2-3-12-9-15-10-16-12/h4-7,9-10H,2-3,8H2,1H3,(H,15,16).
What are the key properties of methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate?
methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate is sourced from PubChem (CID 10825231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).