5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

C22H16O8 — CID 172792382

IUPAC5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(c2ccc(-c3ccccc3)c(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C22H16O8/c23-18(24)15-8-14(10-22(11-15,20(27)28)21(29)30)13-6-7-16(17(9-13)19(25)26)12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyPTADAYKPYATGSW-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.01
Rot. Bonds6

About 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (PubChem CID 172792382) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
PubChem CID172792382
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(c2ccc(-c3ccccc3)c(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C22H16O8/c23-18(24)15-8-14(10-22(11-15,20(27)28)21(29)30)13-6-7-16(17(9-13)19(25)26)12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyPTADAYKPYATGSW-UHFFFAOYSA-N
XLogP3.01
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 68560413
5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150214392
5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
CID 69282430
N-hydroxy-2,5-diphenylbenzamide
CID 58121123
2-phenyl-5-(trichloromethyl)benzoic acid
CID 23067879
2-(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175205717
2-phenyl-5-pyrazolidin-4-ylbenzoic acid
CID 171990959
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
acetylene;2-phenylbenzoic acid
CID 67726329
2-(4-phosphanylphenyl)benzoic acid
CID 58612433
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The IUPAC name of 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (CID 172792382) is 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.
What is the SMILES notation for 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The canonical SMILES for 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid is O=C(O)C1=CC(c2ccc(-c3ccccc3)c(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The InChIKey is PTADAYKPYATGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c23-18(24)15-8-14(10-22(11-15,20(27)28)21(29)30)13-6-7-16(17(9-13)19(25)26)12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-4-phenylphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid is sourced from PubChem (CID 172792382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).