2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid

C11H9NO6 — CID 138472648

IUPAC2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
SMILESCOc1cccc2oc(C(C(=O)O)C(=O)O)nc12
InChIInChI=1S/C11H9NO6/c1-17-5-3-2-4-6-8(5)12-9(18-6)7(10(13)14)11(15)16/h2-4,7H,1H3,(H,13,14)(H,15,16)
InChIKeyDTWWRAFMBPZPLH-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.09
Rot. Bonds4

About 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid

2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid (PubChem CID 138472648) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
PubChem CID138472648
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
SMILESCOc1cccc2oc(C(C(=O)O)C(=O)O)nc12
InChIInChI=1S/C11H9NO6/c1-17-5-3-2-4-6-8(5)12-9(18-6)7(10(13)14)11(15)16/h2-4,7H,1H3,(H,13,14)(H,15,16)
InChIKeyDTWWRAFMBPZPLH-UHFFFAOYSA-N
XLogP1.09
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine
CID 157393763
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859232
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850
2-[2-(difluoromethyl)-1,3-benzoxazol-4-yl]-2-hydroxyacetic acid
CID 118852427
2-(4-formyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118820239
4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid
CID 118846827
4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 84697441

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid?
The IUPAC name of 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid (CID 138472648) is 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid.
What is the SMILES notation for 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid?
The canonical SMILES for 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid is COc1cccc2oc(C(C(=O)O)C(=O)O)nc12.
What is the InChIKey of 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid?
The InChIKey is DTWWRAFMBPZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-17-5-3-2-4-6-8(5)12-9(18-6)7(10(13)14)11(15)16/h2-4,7H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid?
2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid has a molecular weight of 251.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid is sourced from PubChem (CID 138472648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).