4-(4-carbamoylphenoxy)-4-oxobutanoic acid

C11H11NO5 — CID 141195001

IUPAC4-(4-carbamoylphenoxy)-4-oxobutanoic acid
SMILESNC(=O)c1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H11NO5/c12-11(16)7-1-3-8(4-2-7)17-10(15)6-5-9(13)14/h1-4H,5-6H2,(H2,12,16)(H,13,14)
InChIKeyBKGZVGKQWUUFCM-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.56
Rot. Bonds5

About 4-(4-carbamoylphenoxy)-4-oxobutanoic acid

4-(4-carbamoylphenoxy)-4-oxobutanoic acid (PubChem CID 141195001) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(4-carbamoylphenoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-carbamoylphenoxy)-4-oxobutanoic acid
PubChem CID141195001
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-(4-carbamoylphenoxy)-4-oxobutanoic acid
SMILESNC(=O)c1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H11NO5/c12-11(16)7-1-3-8(4-2-7)17-10(15)6-5-9(13)14/h1-4H,5-6H2,(H2,12,16)(H,13,14)
InChIKeyBKGZVGKQWUUFCM-UHFFFAOYSA-N
XLogP0.56
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
CID 19348973
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
(4-carbamoylphenyl) carbonochloridate
CID 119084646
4-(4-carbamoylphenoxy)benzamide
CID 156597124
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
bis(4-methylphenyl) butanedioate
CID 14740597
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoylphenoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(4-carbamoylphenoxy)-4-oxobutanoic acid (CID 141195001) is 4-(4-carbamoylphenoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-carbamoylphenoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-carbamoylphenoxy)-4-oxobutanoic acid is NC(=O)c1ccc(OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-carbamoylphenoxy)-4-oxobutanoic acid?
The InChIKey is BKGZVGKQWUUFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-11(16)7-1-3-8(4-2-7)17-10(15)6-5-9(13)14/h1-4H,5-6H2,(H2,12,16)(H,13,14).
What are the key properties of 4-(4-carbamoylphenoxy)-4-oxobutanoic acid?
4-(4-carbamoylphenoxy)-4-oxobutanoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141195001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).