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

C20H20N2O4 — CID 85078508

IUPAC(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)c1
InChIInChI=1S/C20H20N2O4/c1-24-18-9-5-6-16(12-18)20(23)26-19(13-22-11-10-21-15-22)14-25-17-7-3-2-4-8-17/h2-12,15,19H,13-14H2,1H3
InChIKeyCVSDGUSPTSMQBJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.20
Rot. Bonds8

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

(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate (PubChem CID 85078508) 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) 3-methoxybenzoate.

Molecular Properties

Compound Name(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
PubChem CID85078508
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)c1
InChIInChI=1S/C20H20N2O4/c1-24-18-9-5-6-16(12-18)20(23)26-19(13-22-11-10-21-15-22)14-25-17-7-3-2-4-8-17/h2-12,15,19H,13-14H2,1H3
InChIKeyCVSDGUSPTSMQBJ-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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Related Compounds

(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447
[(2R)-1-imidazol-1-yl-3-phenoxypropan-2-yl] 4-(trifluoromethyl)benzoate
CID 10221967
(1-imidazol-1-yl-3-phenoxypropan-2-yl) N-(2,4-dimethoxyphenyl)carbamate
CID 164609534
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate
CID 10183864
[(2R)-1-imidazol-1-yl-3-methoxypropan-2-yl] 4-methylbenzoate
CID 142237820
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-methoxybenzamide
CID 24650010
methyl 4-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
CID 47130684
N-(1-imidazol-1-yl-3-phenoxypropan-2-yl)-4-iodobenzamide
CID 10225638
2-imidazol-1-yl-1-(3-methoxyphenyl)ethanamine
CID 16641645
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
3-imidazol-1-yl-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70787388

Frequently Asked Questions

What is the IUPAC name of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate?
The IUPAC name of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate (CID 85078508) is (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate.
What is the SMILES notation for (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate?
The canonical SMILES for (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate is COc1cccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)c1.
What is the InChIKey of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate?
The InChIKey is CVSDGUSPTSMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-24-18-9-5-6-16(12-18)20(23)26-19(13-22-11-10-21-15-22)14-25-17-7-3-2-4-8-17/h2-12,15,19H,13-14H2,1H3.
What are the key properties of (1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate?
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-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) 3-methoxybenzoate is sourced from PubChem (CID 85078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).