methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C18H17ClN2O5 — CID 127048497

IUPACmethyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccco1
InChIInChI=1S/C18H17ClN2O5/c1-25-18(24)16-12(17(19)14(23)9-13(16)22)4-5-15-20-6-7-21(15)10-11-3-2-8-26-11/h2-3,6-9,22-23H,4-5,10H2,1H3
InChIKeyPMWKMDIQIPZFNE-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127048497) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID127048497
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namemethyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccco1
InChIInChI=1S/C18H17ClN2O5/c1-25-18(24)16-12(17(19)14(23)9-13(16)22)4-5-15-20-6-7-21(15)10-11-3-2-8-26-11/h2-3,6-9,22-23H,4-5,10H2,1H3
InChIKeyPMWKMDIQIPZFNE-UHFFFAOYSA-N
XLogP3.16
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127048497) is methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccco1.
What is the InChIKey of methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is PMWKMDIQIPZFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-25-18(24)16-12(17(19)14(23)9-13(16)22)4-5-15-20-6-7-21(15)10-11-3-2-8-26-11/h2-3,6-9,22-23H,4-5,10H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-[1-(furan-2-ylmethyl)imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127048497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).