methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate

C19H18ClN3O4 — CID 66562888

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1
InChIInChI=1S/C19H18ClN3O4/c1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12/h2-4,7-10,24-25H,5-6,11H2,1H3
InChIKeyWLPRZUGHQHLASH-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.96
Rot. Bonds6

About methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate (PubChem CID 66562888) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate
PubChem CID66562888
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1
InChIInChI=1S/C19H18ClN3O4/c1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12/h2-4,7-10,24-25H,5-6,11H2,1H3
InChIKeyWLPRZUGHQHLASH-UHFFFAOYSA-N
XLogP2.96
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate (CID 66562888) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The InChIKey is WLPRZUGHQHLASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12/h2-4,7-10,24-25H,5-6,11H2,1H3.
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate has a molecular weight of 387.82 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 66562888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).