methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate

C21H24ClN3O3 — CID 11741792

IUPACmethyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-n2cccc2C(=O)OC)cc1
InChIInChI=1S/C21H24ClN3O3/c1-3-4-7-19-23-17(14-26)20(22)25(19)13-15-8-10-16(11-9-15)24-12-5-6-18(24)21(27)28-2/h5-6,8-12,26H,3-4,7,13-14H2,1-2H3
InChIKeyVMEOSAPNKNZNTM-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.00
Rot. Bonds8

About methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate

methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate (PubChem CID 11741792) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
PubChem CID11741792
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Namemethyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-n2cccc2C(=O)OC)cc1
InChIInChI=1S/C21H24ClN3O3/c1-3-4-7-19-23-17(14-26)20(22)25(19)13-15-8-10-16(11-9-15)24-12-5-6-18(24)21(27)28-2/h5-6,8-12,26H,3-4,7,13-14H2,1-2H3
InChIKeyVMEOSAPNKNZNTM-UHFFFAOYSA-N
XLogP4.00
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
CID 70055632
methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
CID 86071262
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
CID 10476364
(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
CID 70284725
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate (CID 11741792) is methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate is CCCCc1nc(CO)c(Cl)n1Cc1ccc(-n2cccc2C(=O)OC)cc1.
What is the InChIKey of methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is VMEOSAPNKNZNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-4-7-19-23-17(14-26)20(22)25(19)13-15-8-10-16(11-9-15)24-12-5-6-18(24)21(27)28-2/h5-6,8-12,26H,3-4,7,13-14H2,1-2H3.
What are the key properties of methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate?
methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 401.89 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11741792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).