methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate

C22H22N2O3 — CID 11035827

IUPACmethyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H22N2O3/c1-3-6-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22(26)27-2/h4-5,7-13,15H,3,6,14H2,1-2H3
InChIKeyBLSGRNPHGGGORU-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.15
Rot. Bonds7

About methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate

methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 11035827) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID11035827
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H22N2O3/c1-3-6-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22(26)27-2/h4-5,7-13,15H,3,6,14H2,1-2H3
InChIKeyBLSGRNPHGGGORU-UHFFFAOYSA-N
XLogP4.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
2-[4-[(5-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10572599
2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
CID 143948337
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole
CID 143218631
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate (CID 11035827) is methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate is CCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is BLSGRNPHGGGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-6-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22(26)27-2/h4-5,7-13,15H,3,6,14H2,1-2H3.
What are the key properties of methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 11035827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).