methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate

C17H18O5 — CID 100964020

IUPACmethyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)ccc(O)c1O
InChIInChI=1S/C17H18O5/c1-21-13-8-4-11(5-9-13)3-6-12-7-10-14(18)16(19)15(12)17(20)22-2/h4-5,7-10,18-19H,3,6H2,1-2H3
InChIKeyRLPJPBJNEONWJN-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.68
Rot. Bonds5

About methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate

methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate (PubChem CID 100964020) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
PubChem CID100964020
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)ccc(O)c1O
InChIInChI=1S/C17H18O5/c1-21-13-8-4-11(5-9-13)3-6-12-7-10-14(18)16(19)15(12)17(20)22-2/h4-5,7-10,18-19H,3,6H2,1-2H3
InChIKeyRLPJPBJNEONWJN-UHFFFAOYSA-N
XLogP2.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
CID 175431857
5-hydroxy-3-methoxycarbonyl-2-[2-(4-methoxyphenyl)ethyl]-6-methylpyridine-4-carboxylic acid
CID 71252696
methyl 2-[2-(4-chlorophenyl)ethyl]-6-hydroxybenzoate
CID 46735461
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
methyl 5-[2-(2-acetyl-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
CID 25022723
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
2-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethyl]phenol
CID 70230717
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
CID 23155322

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate?
The IUPAC name of methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate (CID 100964020) is methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate?
The canonical SMILES for methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate is COC(=O)c1c(CCc2ccc(OC)cc2)ccc(O)c1O.
What is the InChIKey of methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate?
The InChIKey is RLPJPBJNEONWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-13-8-4-11(5-9-13)3-6-12-7-10-14(18)16(19)15(12)17(20)22-2/h4-5,7-10,18-19H,3,6H2,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate?
methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 100964020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).