methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C20H21ClN2O5 — CID 127049181

IUPACmethyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1oc(C)cc1C
InChIInChI=1S/C20H21ClN2O5/c1-11-8-12(2)28-16(11)10-23-7-6-22-17(23)5-4-13-18(20(26)27-3)14(24)9-15(25)19(13)21/h6-9,24-25H,4-5,10H2,1-3H3
InChIKeyGNBIYNAHUNUGKW-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127049181) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID127049181
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Namemethyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1oc(C)cc1C
InChIInChI=1S/C20H21ClN2O5/c1-11-8-12(2)28-16(11)10-23-7-6-22-17(23)5-4-13-18(20(26)27-3)14(24)9-15(25)19(13)21/h6-9,24-25H,4-5,10H2,1-3H3
InChIKeyGNBIYNAHUNUGKW-UHFFFAOYSA-N
XLogP3.78
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.78
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-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127049181) is methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1oc(C)cc1C.
What is the InChIKey of methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is GNBIYNAHUNUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-11-8-12(2)28-16(11)10-23-7-6-22-17(23)5-4-13-18(20(26)27-3)14(24)9-15(25)19(13)21/h6-9,24-25H,4-5,10H2,1-3H3.
What are the key properties of methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 404.85 g/mol, XLogP of 3.78, 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-[(3,5-dimethylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).