3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid

C21H21NO7 — CID 10179028

IUPAC3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H21NO7/c1-2-27-20(25)16(19(23)24)13-14-7-9-15(10-8-14)28-12-11-22-17-5-3-4-6-18(17)29-21(22)26/h3-10,16H,2,11-13H2,1H3,(H,23,24)
InChIKeyXOMUEKJGHKBIRW-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.48
Rot. Bonds9

About 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid

3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid (PubChem CID 10179028) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
PubChem CID10179028
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H21NO7/c1-2-27-20(25)16(19(23)24)13-14-7-9-15(10-8-14)28-12-11-22-17-5-3-4-6-18(17)29-21(22)26/h3-10,16H,2,11-13H2,1H3,(H,23,24)
InChIKeyXOMUEKJGHKBIRW-UHFFFAOYSA-N
XLogP2.48
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate
CID 22351081
diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
CID 10295973
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
CID 55569185
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
3-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]-1,3-benzoxazol-2-one
CID 46484033

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid (CID 10179028) is 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid is CCOC(=O)C(Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid?
The InChIKey is XOMUEKJGHKBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-2-27-20(25)16(19(23)24)13-14-7-9-15(10-8-14)28-12-11-22-17-5-3-4-6-18(17)29-21(22)26/h3-10,16H,2,11-13H2,1H3,(H,23,24).
What are the key properties of 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid?
3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid is sourced from PubChem (CID 10179028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).