methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate

C18H21NO6 — CID 71616691

IUPACmethyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(N(C)c2ccc(OC)c(O)c2)c1
InChIInChI=1S/C18H21NO6/c1-19(12-6-7-15(22-2)14(20)10-12)13-8-11(18(21)25-5)9-16(23-3)17(13)24-4/h6-10,20H,1-5H3
InChIKeyAYSFXMMIOLDOBC-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.97
Rot. Bonds6

About methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate

methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate (PubChem CID 71616691) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate
PubChem CID71616691
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(N(C)c2ccc(OC)c(O)c2)c1
InChIInChI=1S/C18H21NO6/c1-19(12-6-7-15(22-2)14(20)10-12)13-8-11(18(21)25-5)9-16(23-3)17(13)24-4/h6-10,20H,1-5H3
InChIKeyAYSFXMMIOLDOBC-UHFFFAOYSA-N
XLogP2.97
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate?
The IUPAC name of methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate (CID 71616691) is methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(N(C)c2ccc(OC)c(O)c2)c1.
What is the InChIKey of methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate?
The InChIKey is AYSFXMMIOLDOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-19(12-6-7-15(22-2)14(20)10-12)13-8-11(18(21)25-5)9-16(23-3)17(13)24-4/h6-10,20H,1-5H3.
What are the key properties of methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate?
methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate has a molecular weight of 347.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 71616691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).