(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate

C20H20N2O4 — CID 2827372

IUPAC(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)cc1
InChIInChI=1S/C20H20N2O4/c1-24-17-9-7-16(8-10-17)20(23)26-19(13-22-12-11-21-15-22)14-25-18-5-3-2-4-6-18/h2-12,15,19H,13-14H2,1H3
InChIKeyQQRKJVIRHXDXHB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.20
Rot. Bonds8

About (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate

(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate (PubChem CID 2827372) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate
PubChem CID2827372
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)cc1
InChIInChI=1S/C20H20N2O4/c1-24-17-9-7-16(8-10-17)20(23)26-19(13-22-12-11-21-15-22)14-25-18-5-3-2-4-6-18/h2-12,15,19H,13-14H2,1H3
InChIKeyQQRKJVIRHXDXHB-UHFFFAOYSA-N
XLogP3.20
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate?
The IUPAC name of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate (CID 2827372) is (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate.
What is the SMILES notation for (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate?
The canonical SMILES for (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate is COc1ccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)cc1.
What is the InChIKey of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate?
The InChIKey is QQRKJVIRHXDXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-24-17-9-7-16(8-10-17)20(23)26-19(13-22-12-11-21-15-22)14-25-18-5-3-2-4-6-18/h2-12,15,19H,13-14H2,1H3.
What are the key properties of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate?
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate has a molecular weight of 352.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate is sourced from PubChem (CID 2827372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).