methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate

C20H23NO5 — CID 137440571

IUPACmethyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C20H23NO5/c1-12(2)15-9-16(18(23)10-17(15)22)19(24)21(3)11-13-5-7-14(8-6-13)20(25)26-4/h5-10,12,22-23H,11H2,1-4H3
InChIKeyQAPONZJPUPHUQE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.28
Rot. Bonds5

About methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate

methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate (PubChem CID 137440571) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate
PubChem CID137440571
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C20H23NO5/c1-12(2)15-9-16(18(23)10-17(15)22)19(24)21(3)11-13-5-7-14(8-6-13)20(25)26-4/h5-10,12,22-23H,11H2,1-4H3
InChIKeyQAPONZJPUPHUQE-UHFFFAOYSA-N
XLogP3.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate (CID 137440571) is methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1.
What is the InChIKey of methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate?
The InChIKey is QAPONZJPUPHUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12(2)15-9-16(18(23)10-17(15)22)19(24)21(3)11-13-5-7-14(8-6-13)20(25)26-4/h5-10,12,22-23H,11H2,1-4H3.
What are the key properties of methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate?
methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate has a molecular weight of 357.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 137440571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).