bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone

C23H22N4O3 — CID 57036756

IUPACbis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)c2ccc(Cn3ccnc3)c(OC)c2)ccc1Cn1ccnc1
InChIInChI=1S/C23H22N4O3/c1-29-21-11-17(3-5-19(21)13-26-9-7-24-15-26)23(28)18-4-6-20(22(12-18)30-2)14-27-10-8-25-16-27/h3-12,15-16H,13-14H2,1-2H3
InChIKeyAPLRBMGPPJNMBE-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.42
Rot. Bonds8

About bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone

bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone (PubChem CID 57036756) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone.

Molecular Properties

Compound Namebis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
PubChem CID57036756
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namebis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)c2ccc(Cn3ccnc3)c(OC)c2)ccc1Cn1ccnc1
InChIInChI=1S/C23H22N4O3/c1-29-21-11-17(3-5-19(21)13-26-9-7-24-15-26)23(28)18-4-6-20(22(12-18)30-2)14-27-10-8-25-16-27/h3-12,15-16H,13-14H2,1-2H3
InChIKeyAPLRBMGPPJNMBE-UHFFFAOYSA-N
XLogP3.42
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
CID 100539709
4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830
ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
CID 22568837
N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700

Frequently Asked Questions

What is the IUPAC name of bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone?
The IUPAC name of bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone (CID 57036756) is bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone.
What is the SMILES notation for bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone?
The canonical SMILES for bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone is COc1cc(C(=O)c2ccc(Cn3ccnc3)c(OC)c2)ccc1Cn1ccnc1.
What is the InChIKey of bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone?
The InChIKey is APLRBMGPPJNMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-21-11-17(3-5-19(21)13-26-9-7-24-15-26)23(28)18-4-6-20(22(12-18)30-2)14-27-10-8-25-16-27/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone?
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone has a molecular weight of 402.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone is sourced from PubChem (CID 57036756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).