methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate

C24H25N3O5 — CID 102223744

IUPACmethyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(CC(NC(C)=O)C(=O)OC)ncn2Cc2ccccc2)cc1
InChIInChI=1S/C24H25N3O5/c1-16(28)26-21(24(30)32-3)13-20-22(18-9-11-19(12-10-18)23(29)31-2)27(15-25-20)14-17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3,(H,26,28)
InChIKeyKSCIIZIPHKLISX-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.61
Rot. Bonds8

About methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate

methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate (PubChem CID 102223744) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate
PubChem CID102223744
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namemethyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(CC(NC(C)=O)C(=O)OC)ncn2Cc2ccccc2)cc1
InChIInChI=1S/C24H25N3O5/c1-16(28)26-21(24(30)32-3)13-20-22(18-9-11-19(12-10-18)23(29)31-2)27(15-25-20)14-17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3,(H,26,28)
InChIKeyKSCIIZIPHKLISX-UHFFFAOYSA-N
XLogP2.61
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
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methyl 2-(4-acetylphenyl)-1-benzylimidazole-4-carboxylate
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methyl (2S)-2-acetamido-3-(1,2-diphenylimidazol-4-yl)propanoate
CID 132502209
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
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[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate (CID 102223744) is methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate is COC(=O)c1ccc(-c2c(CC(NC(C)=O)C(=O)OC)ncn2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate?
The InChIKey is KSCIIZIPHKLISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-16(28)26-21(24(30)32-3)13-20-22(18-9-11-19(12-10-18)23(29)31-2)27(15-25-20)14-17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate?
methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate has a molecular weight of 435.48 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate is sourced from PubChem (CID 102223744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).