ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate

C27H28N2O3 — CID 15546117

IUPACethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
SMILESCCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H28N2O3/c1-3-8-25-28-23-17-22(26(30)20-9-6-5-7-10-20)15-16-24(23)29(25)18-19-11-13-21(14-12-19)27(31)32-4-2/h5-7,9-17,26,30H,3-4,8,18H2,1-2H3
InChIKeyUFZGNCZHOBTVDM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.30
Rot. Bonds8

About ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate

ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate (PubChem CID 15546117) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
PubChem CID15546117
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nameethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
SMILESCCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H28N2O3/c1-3-8-25-28-23-17-22(26(30)20-9-6-5-7-10-20)15-16-24(23)29(25)18-19-11-13-21(14-12-19)27(31)32-4-2/h5-7,9-17,26,30H,3-4,8,18H2,1-2H3
InChIKeyUFZGNCZHOBTVDM-UHFFFAOYSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 15546114
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
1-benzyl-2-propylbenzimidazole
CID 764560
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate (CID 15546117) is ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate is CCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate?
The InChIKey is UFZGNCZHOBTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-8-25-28-23-17-22(26(30)20-9-6-5-7-10-20)15-16-24(23)29(25)18-19-11-13-21(14-12-19)27(31)32-4-2/h5-7,9-17,26,30H,3-4,8,18H2,1-2H3.
What are the key properties of ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate?
ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 15546117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).