methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate

C20H20N2O3 — CID 58137632

IUPACmethyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate
SMILESCOC(=O)c1cccc(CC(=O)Cc2cccc(C3=NCCN3)c2)c1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)17-7-3-5-15(11-17)13-18(23)12-14-4-2-6-16(10-14)19-21-8-9-22-19/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,22)
InChIKeyCIGKDEQHJOIQOZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.18
Rot. Bonds6

About methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate

methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate (PubChem CID 58137632) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate
PubChem CID58137632
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate
SMILESCOC(=O)c1cccc(CC(=O)Cc2cccc(C3=NCCN3)c2)c1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)17-7-3-5-15(11-17)13-18(23)12-14-4-2-6-16(10-14)19-21-8-9-22-19/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,22)
InChIKeyCIGKDEQHJOIQOZ-UHFFFAOYSA-N
XLogP2.18
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]propan-2-one
CID 58137546
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
CID 22601793
methyl 3-(2-methyliminobutyl)benzoate
CID 158072358
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
methyl 3-propylbenzoate
CID 12861009
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
2-[3-[(3-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240383
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
CID 76853602

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate?
The IUPAC name of methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate (CID 58137632) is methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate.
What is the SMILES notation for methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate?
The canonical SMILES for methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate is COC(=O)c1cccc(CC(=O)Cc2cccc(C3=NCCN3)c2)c1.
What is the InChIKey of methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate?
The InChIKey is CIGKDEQHJOIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-20(24)17-7-3-5-15(11-17)13-18(23)12-14-4-2-6-16(10-14)19-21-8-9-22-19/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,22).
What are the key properties of methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate?
methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate is sourced from PubChem (CID 58137632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).