2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid

C23H16O5 — CID 10361900

IUPAC2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid
SMILESO=C1Oc2ccccc2C(=O)C1C(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H16O5/c24-21-17-8-4-5-9-18(17)28-23(27)20(21)19(22(25)26)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19-20H,(H,25,26)
InChIKeyAPLJPJYUQDNTIF-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.94
Rot. Bonds4

About 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid

2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid (PubChem CID 10361900) has the molecular formula C23H16O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid
PubChem CID10361900
Molecular FormulaC23H16O5
Molecular Weight372.38 g/mol
Exact Mass372.10
IUPAC Name2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid
SMILESO=C1Oc2ccccc2C(=O)C1C(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H16O5/c24-21-17-8-4-5-9-18(17)28-23(27)20(21)19(22(25)26)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19-20H,(H,25,26)
InChIKeyAPLJPJYUQDNTIF-UHFFFAOYSA-N
XLogP3.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid?
The IUPAC name of 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid (CID 10361900) is 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid.
What is the SMILES notation for 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid?
The canonical SMILES for 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid is O=C1Oc2ccccc2C(=O)C1C(C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid?
The InChIKey is APLJPJYUQDNTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5/c24-21-17-8-4-5-9-18(17)28-23(27)20(21)19(22(25)26)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19-20H,(H,25,26).
What are the key properties of 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid?
2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid has a molecular weight of 372.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxochromen-3-yl)-2-(4-phenylphenyl)acetic acid is sourced from PubChem (CID 10361900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).