2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid

C24H26N2O4 — CID 134469981

IUPAC2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)/N=C(/Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H26N2O4/c1-26(2)22(27)15-8-4-7-10-18-13-9-14-20(16-18)23(28)25-21(24(29)30)17-19-11-5-3-6-12-19/h3,5-7,9-14,16H,4,8,15,17H2,1-2H3,(H,29,30)/b10-7-,25-21-
InChIKeyJVPOZHOTBVEKRD-IJVIVVAJSA-N
MW406.48 g/mol
LogP3.87
Rot. Bonds9

About 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid

2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid (PubChem CID 134469981) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid
PubChem CID134469981
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)/N=C(/Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H26N2O4/c1-26(2)22(27)15-8-4-7-10-18-13-9-14-20(16-18)23(28)25-21(24(29)30)17-19-11-5-3-6-12-19/h3,5-7,9-14,16H,4,8,15,17H2,1-2H3,(H,29,30)/b10-7-,25-21-
InChIKeyJVPOZHOTBVEKRD-IJVIVVAJSA-N
XLogP3.87
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid (CID 134469981) is 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid is CN(C)C(=O)CCC/C=C\c1cccc(C(=O)/N=C(/Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid?
The InChIKey is JVPOZHOTBVEKRD-IJVIVVAJSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-26(2)22(27)15-8-4-7-10-18-13-9-14-20(16-18)23(28)25-21(24(29)30)17-19-11-5-3-6-12-19/h3,5-7,9-14,16H,4,8,15,17H2,1-2H3,(H,29,30)/b10-7-,25-21-.
What are the key properties of 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid?
2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid is sourced from PubChem (CID 134469981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).