4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid

C13H15NO4 — CID 77100563

IUPAC4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-9(13(16)17)6-7-18-11-5-3-4-10(8-11)12(14)15/h3-6,8H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChIKeyRHAXQTYHGLRWPY-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.59
Rot. Bonds6

About 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid

4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid (PubChem CID 77100563) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
PubChem CID77100563
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-9(13(16)17)6-7-18-11-5-3-4-10(8-11)12(14)15/h3-6,8H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChIKeyRHAXQTYHGLRWPY-UHFFFAOYSA-N
XLogP1.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463
3-[(Z)-non-2-enoxy]benzamide
CID 59403054
3-propoxybenzamide
CID 22311435
3-[(Z)-2-methylpent-2-enoxy]benzamide
CID 156902473
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
2-ethyl-4-(4-formylphenoxy)but-2-enoic acid
CID 77101910
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
3-(5-butoxypentoxy)benzamide
CID 71713772
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968
3-(2-phenylethoxy)benzamide
CID 17135006
2-amino-3-(3-carbamoylphenoxy)propanoic acid
CID 65442579

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid (CID 77100563) is 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid is CCC(=CCOc1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is RHAXQTYHGLRWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-9(13(16)17)6-7-18-11-5-3-4-10(8-11)12(14)15/h3-6,8H,2,7H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid?
4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).