methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate

C18H19NO6 — CID 108744888

IUPACmethyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C18H19NO6/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)19-15-9-4-12(10-16(15)20)18(22)24-3/h4-11,20H,1-3H3,(H,19,21)
InChIKeyRUGWBUDJBBNYJI-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.59
Rot. Bonds6

About methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate

methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate (PubChem CID 108744888) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate
PubChem CID108744888
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C18H19NO6/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)19-15-9-4-12(10-16(15)20)18(22)24-3/h4-11,20H,1-3H3,(H,19,21)
InChIKeyRUGWBUDJBBNYJI-UHFFFAOYSA-N
XLogP2.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
(2R)-N-(2-hydroxy-4-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 92534084
methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
CID 7965434
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
methyl 4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 17462373
methyl 4-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965358
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
4-methoxy-N-[2-(2-phenoxypropanoylamino)phenyl]benzamide
CID 17380470
N-(4-amino-2-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 54852607
2-(4-chlorophenoxy)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 51166464
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate (CID 108744888) is methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OC)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate?
The InChIKey is RUGWBUDJBBNYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)19-15-9-4-12(10-16(15)20)18(22)24-3/h4-11,20H,1-3H3,(H,19,21).
What are the key properties of methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate?
methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate has a molecular weight of 345.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 108744888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).