methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate

C24H24ClN3O4 — CID 139633195

IUPACmethyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2nc(-c3ccccc3C(=O)OC)oc2c1
InChIInChI=1S/C24H24ClN3O4/c1-3-4-9-21-27-22(25)19(14-29)28(21)13-15-10-11-18-20(12-15)32-23(26-18)16-7-5-6-8-17(16)24(30)31-2/h5-8,10-12,29H,3-4,9,13-14H2,1-2H3
InChIKeyIDODJKTZIHYREH-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.01
Rot. Bonds8

About methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate

methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate (PubChem CID 139633195) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
PubChem CID139633195
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namemethyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2nc(-c3ccccc3C(=O)OC)oc2c1
InChIInChI=1S/C24H24ClN3O4/c1-3-4-9-21-27-22(25)19(14-29)28(21)13-15-10-11-18-20(12-15)32-23(26-18)16-7-5-6-8-17(16)24(30)31-2/h5-8,10-12,29H,3-4,9,13-14H2,1-2H3
InChIKeyIDODJKTZIHYREH-UHFFFAOYSA-N
XLogP5.01
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
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-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549
dipotassium bis([2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol)
CID 141081741
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate?
The IUPAC name of methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate (CID 139633195) is methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate.
What is the SMILES notation for methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate?
The canonical SMILES for methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate is CCCCc1nc(Cl)c(CO)n1Cc1ccc2nc(-c3ccccc3C(=O)OC)oc2c1.
What is the InChIKey of methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate?
The InChIKey is IDODJKTZIHYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-3-4-9-21-27-22(25)19(14-29)28(21)13-15-10-11-18-20(12-15)32-23(26-18)16-7-5-6-8-17(16)24(30)31-2/h5-8,10-12,29H,3-4,9,13-14H2,1-2H3.
What are the key properties of methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate?
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate has a molecular weight of 453.93 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate is sourced from PubChem (CID 139633195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).