methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate

C22H21ClN2O3 — CID 162001686

IUPACmethyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2cnc(Cl)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21ClN2O3/c1-15-3-5-17(6-4-15)14-25-19(13-24-22(25)23)20(26)12-9-16-7-10-18(11-8-16)21(27)28-2/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyIHPIQNJUOIGZLI-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.50
Rot. Bonds7

About methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate

methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate (PubChem CID 162001686) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate
PubChem CID162001686
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Namemethyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2cnc(Cl)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21ClN2O3/c1-15-3-5-17(6-4-15)14-25-19(13-24-22(25)23)20(26)12-9-16-7-10-18(11-8-16)21(27)28-2/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyIHPIQNJUOIGZLI-UHFFFAOYSA-N
XLogP4.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-chloro-5-(2H-tetrazol-5-ylcarbamoyl)imidazol-1-yl]methyl]benzoate
CID 139628268
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CID 121323995
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
3-(4-methoxycarbonylphenyl)propanoic acid
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methyl 4-(3-phenylpropanoyl)benzoate
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methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate
CID 67632503
methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025667
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate (CID 162001686) is methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)c2cnc(Cl)n2Cc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate?
The InChIKey is IHPIQNJUOIGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-15-3-5-17(6-4-15)14-25-19(13-24-22(25)23)20(26)12-9-16-7-10-18(11-8-16)21(27)28-2/h3-8,10-11,13H,9,12,14H2,1-2H3.
What are the key properties of methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate?
methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate has a molecular weight of 396.87 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate is sourced from PubChem (CID 162001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).