ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride

C14H16Cl2N2O2 — CID 131722506

IUPACethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
SMILESCCOC(=O)c1cc(CCl)cc(Cn2ccnc2)c1.Cl
InChIInChI=1S/C14H15ClN2O2.ClH/c1-2-19-14(18)13-6-11(8-15)5-12(7-13)9-17-4-3-16-10-17;/h3-7,10H,2,8-9H2,1H3;1H
InChIKeyVJBPCFDNUZSTNH-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.27
Rot. Bonds5

About ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride

ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride (PubChem CID 131722506) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
PubChem CID131722506
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Nameethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
SMILESCCOC(=O)c1cc(CCl)cc(Cn2ccnc2)c1.Cl
InChIInChI=1S/C14H15ClN2O2.ClH/c1-2-19-14(18)13-6-11(8-15)5-12(7-13)9-17-4-3-16-10-17;/h3-7,10H,2,8-9H2,1H3;1H
InChIKeyVJBPCFDNUZSTNH-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.27
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

ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
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CID 122647656
ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
CID 22568837
ethyl 7-(imidazol-1-ylmethyl)-8-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 19767968
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
ethyl 3-(imidazol-1-ylmethyl)quinoxaline-2-carboxylate
CID 54020274
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride?
The IUPAC name of ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride (CID 131722506) is ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride?
The canonical SMILES for ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride is CCOC(=O)c1cc(CCl)cc(Cn2ccnc2)c1.Cl.
What is the InChIKey of ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride?
The InChIKey is VJBPCFDNUZSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.ClH/c1-2-19-14(18)13-6-11(8-15)5-12(7-13)9-17-4-3-16-10-17;/h3-7,10H,2,8-9H2,1H3;1H.
What are the key properties of ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride?
ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride has a molecular weight of 315.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 131722506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).