2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid

C17H12O4 — CID 601172

IUPAC2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C17H12O4/c18-15(19)17(16(20)21)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H,20,21)
InChIKeyHPJLGWQTDKOPBC-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.77
Rot. Bonds4

About 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid

2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid (PubChem CID 601172) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid
PubChem CID601172
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C17H12O4/c18-15(19)17(16(20)21)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H,20,21)
InChIKeyHPJLGWQTDKOPBC-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenepentanoic acid
CID 16757
Diphenylacetic Acid
CID 8333
Diphenylpropionic acid
CID 64798
Phenylmalonic acid
CID 75791
Benzylmalonic acid
CID 12031
12-Phenyllauric acid
CID 151922
Benzenepropanoic acid, alpha-(phenylmethyl)-
CID 64800
11-Phenylundecanoic acid
CID 76863
beta-Phenylisovaleric acid
CID 13890
4-Bromo-2,2-diphenylbutyric acid
CID 2756959
2,2-Dimethyl-3-phenylpropanoic acid
CID 21880
2,3-Diphenyl-2-cyclopropene-1-carboxylic acid
CID 347383

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid?
The IUPAC name of 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid (CID 601172) is 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid?
The canonical SMILES for 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid?
The InChIKey is HPJLGWQTDKOPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-15(19)17(16(20)21)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid?
2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylcycloprop-2-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 601172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).