tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate

C20H27ClN2O2 — CID 10642438

IUPACtert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(CCl)n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-18-22-13-17(12-21)23(18)14-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyQEWZNCGIVPHNMO-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate

tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate (PubChem CID 10642438) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
PubChem CID10642438
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(CCl)n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-18-22-13-17(12-21)23(18)14-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyQEWZNCGIVPHNMO-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate
CID 142629693
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate (CID 10642438) is tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate is CCCCc1ncc(CCl)n1Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is QEWZNCGIVPHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-5-6-7-18-22-13-17(12-21)23(18)14-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-11,13H,5-7,12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate?
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 362.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10642438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).