2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid

C16H12O4 — CID 175572544

IUPAC2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
SMILESC=Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H12O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h2-9H,1H2,(H,17,18)(H,19,20)
InChIKeyGHLWWVFYIMLIQR-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.39
Rot. Bonds4

About 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid

2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid (PubChem CID 175572544) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
PubChem CID175572544
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
SMILESC=Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H12O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h2-9H,1H2,(H,17,18)(H,19,20)
InChIKeyGHLWWVFYIMLIQR-UHFFFAOYSA-N
XLogP3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid (CID 175572544) is 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid is C=Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid?
The InChIKey is GHLWWVFYIMLIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h2-9H,1H2,(H,17,18)(H,19,20).
What are the key properties of 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid?
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).