(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate

C14H15ClN2O4 — CID 46538283

IUPAC(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ncc(Cl)n2C)cc1OC
InChIInChI=1S/C14H15ClN2O4/c1-17-12(15)7-16-13(17)8-21-14(18)9-4-5-10(19-2)11(6-9)20-3/h4-7H,8H2,1-3H3
InChIKeyLOPQVSPXJAMGOB-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.45
Rot. Bonds5

About (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate

(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate (PubChem CID 46538283) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate
PubChem CID46538283
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ncc(Cl)n2C)cc1OC
InChIInChI=1S/C14H15ClN2O4/c1-17-12(15)7-16-13(17)8-21-14(18)9-4-5-10(19-2)11(6-9)20-3/h4-7H,8H2,1-3H3
InChIKeyLOPQVSPXJAMGOB-UHFFFAOYSA-N
XLogP2.45
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988219
[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxyphenyl]methanamine
CID 60878684
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde
CID 43217182
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-fluorobenzoic acid
CID 107689823
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55398660
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dimethoxybenzoate
CID 18099550
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
CID 104784217
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate?
The IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate (CID 46538283) is (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate?
The canonical SMILES for (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCc2ncc(Cl)n2C)cc1OC.
What is the InChIKey of (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate?
The InChIKey is LOPQVSPXJAMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-17-12(15)7-16-13(17)8-21-14(18)9-4-5-10(19-2)11(6-9)20-3/h4-7H,8H2,1-3H3.
What are the key properties of (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate?
(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate has a molecular weight of 310.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 46538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).