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

C18H20O5 — CID 175431857

IUPACmethyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)cc(O)c(O)c1C
InChIInChI=1S/C18H20O5/c1-11-16(18(21)23-3)13(10-15(19)17(11)20)7-4-12-5-8-14(22-2)9-6-12/h5-6,8-10,19-20H,4,7H2,1-3H3
InChIKeyWNOJUZPTJVVPCX-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.99
Rot. Bonds5

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

methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate (PubChem CID 175431857) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
PubChem CID175431857
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)cc(O)c(O)c1C
InChIInChI=1S/C18H20O5/c1-11-16(18(21)23-3)13(10-15(19)17(11)20)7-4-12-5-8-14(22-2)9-6-12/h5-6,8-10,19-20H,4,7H2,1-3H3
InChIKeyWNOJUZPTJVVPCX-UHFFFAOYSA-N
XLogP2.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.99
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 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
CID 100964020
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
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
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
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
methyl 3-(hydroxymethyl)-5-[2-(4-methoxyphenyl)ethyl]furan-2-carboxylate
CID 91551566

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate?
The IUPAC name of methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate (CID 175431857) is methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate is COC(=O)c1c(CCc2ccc(OC)cc2)cc(O)c(O)c1C.
What is the InChIKey of methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate?
The InChIKey is WNOJUZPTJVVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-11-16(18(21)23-3)13(10-15(19)17(11)20)7-4-12-5-8-14(22-2)9-6-12/h5-6,8-10,19-20H,4,7H2,1-3H3.
What are the key properties of methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate?
methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate has a molecular weight of 316.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate is sourced from PubChem (CID 175431857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).