4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one

C26H34N4O4 — CID 163695713

IUPAC4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/c1cc(/N=C(\C)CC(C)=O)c(/N=C(\C)CC(C)=O)cc1/N=C(\C)CC(C)=O
InChIInChI=1S/C26H34N4O4/c1-15(9-19(5)31)27-23-13-25(29-17(3)11-21(7)33)26(30-18(4)12-22(8)34)14-24(23)28-16(2)10-20(6)32/h13-14H,9-12H2,1-8H3/b27-15+,28-16+,29-17+,30-18+
InChIKeyJWTOVXOQJQOXLR-JMIZQSJKSA-N
MW466.58 g/mol
LogP5.97
Rot. Bonds12

About 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one

4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one (PubChem CID 163695713) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one.

Molecular Properties

Compound Name4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one
PubChem CID163695713
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/c1cc(/N=C(\C)CC(C)=O)c(/N=C(\C)CC(C)=O)cc1/N=C(\C)CC(C)=O
InChIInChI=1S/C26H34N4O4/c1-15(9-19(5)31)27-23-13-25(29-17(3)11-21(7)33)26(30-18(4)12-22(8)34)14-24(23)28-16(2)10-20(6)32/h13-14H,9-12H2,1-8H3/b27-15+,28-16+,29-17+,30-18+
InChIKeyJWTOVXOQJQOXLR-JMIZQSJKSA-N
XLogP5.97
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one?
The IUPAC name of 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one (CID 163695713) is 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one.
What is the SMILES notation for 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one?
The canonical SMILES for 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one is CC(=O)C/C(C)=N/c1cc(/N=C(\C)CC(C)=O)c(/N=C(\C)CC(C)=O)cc1/N=C(\C)CC(C)=O.
What is the InChIKey of 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one?
The InChIKey is JWTOVXOQJQOXLR-JMIZQSJKSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-15(9-19(5)31)27-23-13-25(29-17(3)11-21(7)33)26(30-18(4)12-22(8)34)14-24(23)28-16(2)10-20(6)32/h13-14H,9-12H2,1-8H3/b27-15+,28-16+,29-17+,30-18+.
What are the key properties of 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one?
4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one has a molecular weight of 466.58 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one is sourced from PubChem (CID 163695713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).