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

C18H16Cl2N2O5 — CID 118988437

IUPACmethyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1
InChIInChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
InChIKeyHIYQDMHJUHUDDN-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.81
Rot. Bonds6

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

methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 118988437) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID118988437
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Namemethyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1
InChIInChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
InChIKeyHIYQDMHJUHUDDN-UHFFFAOYSA-N
XLogP3.81
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.81
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-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 118988437) is methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1.
What is the InChIKey of methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is HIYQDMHJUHUDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 411.24 g/mol, XLogP of 3.81, 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-[(5-chlorofuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 118988437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).