methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate

C14H13ClN2O4 — CID 123880964

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1C=Cc1nccn1C
InChIInChI=1S/C14H13ClN2O4/c1-17-6-5-16-11(17)4-3-8-12(14(20)21-2)9(18)7-10(19)13(8)15/h3-7,18-19H,1-2H3
InChIKeyMUGVDQJUTULSEA-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.44
Rot. Bonds3

About methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate (PubChem CID 123880964) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate
PubChem CID123880964
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1C=Cc1nccn1C
InChIInChI=1S/C14H13ClN2O4/c1-17-6-5-16-11(17)4-3-8-12(14(20)21-2)9(18)7-10(19)13(8)15/h3-7,18-19H,1-2H3
InChIKeyMUGVDQJUTULSEA-UHFFFAOYSA-N
XLogP2.44
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate (CID 123880964) is methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1C=Cc1nccn1C.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate?
The InChIKey is MUGVDQJUTULSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-17-6-5-16-11(17)4-3-8-12(14(20)21-2)9(18)7-10(19)13(8)15/h3-7,18-19H,1-2H3.
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate has a molecular weight of 308.72 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 123880964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).