methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate

C21H19NO5 — CID 56576384

IUPACmethyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1O
InChIInChI=1S/C21H19NO5/c1-26-21(25)16-8-5-9-17(20(16)24)22-19(23)13-11-15-10-12-18(27-15)14-6-3-2-4-7-14/h2-10,12,24H,11,13H2,1H3,(H,22,23)
InChIKeyWTHBWQPWFJPTPX-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.01
Rot. Bonds6

About methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate

methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate (PubChem CID 56576384) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
PubChem CID56576384
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1O
InChIInChI=1S/C21H19NO5/c1-26-21(25)16-8-5-9-17(20(16)24)22-19(23)13-11-15-10-12-18(27-15)14-6-3-2-4-7-14/h2-10,12,24H,11,13H2,1H3,(H,22,23)
InChIKeyWTHBWQPWFJPTPX-UHFFFAOYSA-N
XLogP4.01
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.01
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

N-(3-chloro-2-methylphenyl)-3-(5-phenylfuran-2-yl)propanamide
CID 22587391
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
N-tert-butyl-3-(5-phenylfuran-2-yl)propanamide
CID 51149871
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
CID 56784435
N-(2-methyl-5-methylsulfonylphenyl)-3-(5-phenylfuran-2-yl)propanamide
CID 26811818
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate (CID 56576384) is methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate?
The InChIKey is WTHBWQPWFJPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-26-21(25)16-8-5-9-17(20(16)24)22-19(23)13-11-15-10-12-18(27-15)14-6-3-2-4-7-14/h2-10,12,24H,11,13H2,1H3,(H,22,23).
What are the key properties of methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate?
methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 4.01, 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-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 56576384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).