methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate

C22H20ClNO4 — CID 132992911

IUPACmethyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccnc1Cc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKeyXODLEZWUEQKVLO-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.31
Rot. Bonds6

About methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate

methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 132992911) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID132992911
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccnc1Cc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKeyXODLEZWUEQKVLO-UHFFFAOYSA-N
XLogP4.31
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate (CID 132992911) is methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccnc1Cc1ccccc1.
What is the InChIKey of methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is XODLEZWUEQKVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3.
What are the key properties of methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 397.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzyl-3-pyridinyl)ethyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 132992911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).