3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid

C19H14N2O3 — CID 123945958

IUPAC3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid
SMILESO=C(O)C(CC1=CC=C=CC=C1)=Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C19H14N2O3/c22-18(23)16(12-14-8-4-1-2-5-9-14)20-19-21-17(13-24-19)15-10-6-3-7-11-15/h1,3-11,13H,12H2,(H,22,23)
InChIKeyIKZSKIWHTZHQJG-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.10
Rot. Bonds5

About 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid

3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid (PubChem CID 123945958) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid.

Molecular Properties

Compound Name3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid
PubChem CID123945958
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid
SMILESO=C(O)C(CC1=CC=C=CC=C1)=Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C19H14N2O3/c22-18(23)16(12-14-8-4-1-2-5-9-14)20-19-21-17(13-24-19)15-10-6-3-7-11-15/h1,3-11,13H,12H2,(H,22,23)
InChIKeyIKZSKIWHTZHQJG-UHFFFAOYSA-N
XLogP4.10
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid?
The IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid (CID 123945958) is 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid.
What is the SMILES notation for 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid?
The canonical SMILES for 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid is O=C(O)C(CC1=CC=C=CC=C1)=Nc1nc(-c2ccccc2)co1.
What is the InChIKey of 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid?
The InChIKey is IKZSKIWHTZHQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-18(23)16(12-14-8-4-1-2-5-9-14)20-19-21-17(13-24-19)15-10-6-3-7-11-15/h1,3-11,13H,12H2,(H,22,23).
What are the key properties of 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid?
3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid has a molecular weight of 318.33 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid is sourced from PubChem (CID 123945958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).