2-anilino-2-benzoyl-5-methylhex-4-enoic acid

C20H21NO3 — CID 69326148

IUPAC2-anilino-2-benzoyl-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(Nc1ccccc1)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(2)13-14-20(19(23)24,21-17-11-7-4-8-12-17)18(22)16-9-5-3-6-10-16/h3-13,21H,14H2,1-2H3,(H,23,24)
InChIKeyHUGYPCNWBDAQTK-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.16
Rot. Bonds7

About 2-anilino-2-benzoyl-5-methylhex-4-enoic acid

2-anilino-2-benzoyl-5-methylhex-4-enoic acid (PubChem CID 69326148) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-anilino-2-benzoyl-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-anilino-2-benzoyl-5-methylhex-4-enoic acid
PubChem CID69326148
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-anilino-2-benzoyl-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(Nc1ccccc1)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(2)13-14-20(19(23)24,21-17-11-7-4-8-12-17)18(22)16-9-5-3-6-10-16/h3-13,21H,14H2,1-2H3,(H,23,24)
InChIKeyHUGYPCNWBDAQTK-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-benzoyl-5-methylhex-4-enoic acid?
The IUPAC name of 2-anilino-2-benzoyl-5-methylhex-4-enoic acid (CID 69326148) is 2-anilino-2-benzoyl-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-anilino-2-benzoyl-5-methylhex-4-enoic acid?
The canonical SMILES for 2-anilino-2-benzoyl-5-methylhex-4-enoic acid is CC(C)=CCC(Nc1ccccc1)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-anilino-2-benzoyl-5-methylhex-4-enoic acid?
The InChIKey is HUGYPCNWBDAQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15(2)13-14-20(19(23)24,21-17-11-7-4-8-12-17)18(22)16-9-5-3-6-10-16/h3-13,21H,14H2,1-2H3,(H,23,24).
What are the key properties of 2-anilino-2-benzoyl-5-methylhex-4-enoic acid?
2-anilino-2-benzoyl-5-methylhex-4-enoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-benzoyl-5-methylhex-4-enoic acid is sourced from PubChem (CID 69326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).