2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid

C17H17NO4 — CID 118726812

IUPAC2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid
SMILESC/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-12(18-21)14-7-9-15(10-8-14)22-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,19,20)/b18-12+
InChIKeyKQBVZLWBSYBRAZ-LDADJPATSA-N
MW299.33 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid

2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 118726812) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid
PubChem CID118726812
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid
SMILESC/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-12(18-21)14-7-9-15(10-8-14)22-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,19,20)/b18-12+
InChIKeyKQBVZLWBSYBRAZ-LDADJPATSA-N
XLogP2.96
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid (CID 118726812) is 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid is C/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is KQBVZLWBSYBRAZ-LDADJPATSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(18-21)14-7-9-15(10-8-14)22-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,19,20)/b18-12+.
What are the key properties of 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid?
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 118726812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).