2,5-dibenzhydrylideneheptanedioic acid

C33H28O4 — CID 53397101

IUPAC2,5-dibenzhydrylideneheptanedioic acid
SMILESO=C(O)CC(CCC(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4/c34-30(35)23-28(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-22-29(33(36)37)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-23H2,(H,34,35)(H,36,37)
InChIKeyGKHZDYNKQGOMSF-UHFFFAOYSA-N
MW488.58 g/mol
LogP7.33
Rot. Bonds10

About 2,5-dibenzhydrylideneheptanedioic acid

2,5-dibenzhydrylideneheptanedioic acid (PubChem CID 53397101) has the molecular formula C33H28O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2,5-dibenzhydrylideneheptanedioic acid.

Molecular Properties

Compound Name2,5-dibenzhydrylideneheptanedioic acid
PubChem CID53397101
Molecular FormulaC33H28O4
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Name2,5-dibenzhydrylideneheptanedioic acid
SMILESO=C(O)CC(CCC(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4/c34-30(35)23-28(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-22-29(33(36)37)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-23H2,(H,34,35)(H,36,37)
InChIKeyGKHZDYNKQGOMSF-UHFFFAOYSA-N
XLogP7.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzhydrylidenedecanoic acid
CID 174668181
1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid
CID 162848826
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
CID 67882804
CID 67882804
2-benzhydrylidenepropane-1,3-diol
CID 174443788
3-phenylbut-3-enoic acid
CID 10702134
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
CID 67145554
3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid
CID 67077320
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
3-methyl-2-phenylhex-2-enedioic acid
CID 158534590

Frequently Asked Questions

What is the IUPAC name of 2,5-dibenzhydrylideneheptanedioic acid?
The IUPAC name of 2,5-dibenzhydrylideneheptanedioic acid (CID 53397101) is 2,5-dibenzhydrylideneheptanedioic acid.
What is the SMILES notation for 2,5-dibenzhydrylideneheptanedioic acid?
The canonical SMILES for 2,5-dibenzhydrylideneheptanedioic acid is O=C(O)CC(CCC(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,5-dibenzhydrylideneheptanedioic acid?
The InChIKey is GKHZDYNKQGOMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4/c34-30(35)23-28(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-22-29(33(36)37)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-23H2,(H,34,35)(H,36,37).
What are the key properties of 2,5-dibenzhydrylideneheptanedioic acid?
2,5-dibenzhydrylideneheptanedioic acid has a molecular weight of 488.58 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibenzhydrylideneheptanedioic acid is sourced from PubChem (CID 53397101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).