methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate

C21H25NO5 — CID 56576066

IUPACmethyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)c1O
InChIInChI=1S/C21H25NO5/c1-12(2)15-10-9-13(3)11-18(15)27-14(4)20(24)22-17-8-6-7-16(19(17)23)21(25)26-5/h6-12,14,23H,1-5H3,(H,22,24)
InChIKeyCMUDRMVRWGTUHI-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.02
Rot. Bonds6

About methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate

methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate (PubChem CID 56576066) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
PubChem CID56576066
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)c1O
InChIInChI=1S/C21H25NO5/c1-12(2)15-10-9-13(3)11-18(15)27-14(4)20(24)22-17-8-6-7-16(19(17)23)21(25)26-5/h6-12,14,23H,1-5H3,(H,22,24)
InChIKeyCMUDRMVRWGTUHI-UHFFFAOYSA-N
XLogP4.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 56577461
(2R)-N-(2-benzoylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100679238
N-(2-ethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134012633
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)propanamide
CID 133162179
(2R)-N-(2-methyl-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100746908
N-(2,5-dimethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 112778600
(2R)-N-(3-methoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 95310662
N-(2,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219467
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133201946
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate (CID 56576066) is methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The InChIKey is CMUDRMVRWGTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12(2)15-10-9-13(3)11-18(15)27-14(4)20(24)22-17-8-6-7-16(19(17)23)21(25)26-5/h6-12,14,23H,1-5H3,(H,22,24).
What are the key properties of methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate has a molecular weight of 371.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 56576066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).