2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid

C20H18O5 — CID 87780260

IUPAC2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid
SMILESCCCC(C(=O)O)(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H18O5/c1-2-12-20(19(23)24,13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)25-18(16)22/h3-11,21H,2,12H2,1H3,(H,23,24)
InChIKeyFKPZPICCEGDNPZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid

2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid (PubChem CID 87780260) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid
PubChem CID87780260
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid
SMILESCCCC(C(=O)O)(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H18O5/c1-2-12-20(19(23)24,13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)25-18(16)22/h3-11,21H,2,12H2,1H3,(H,23,24)
InChIKeyFKPZPICCEGDNPZ-UHFFFAOYSA-N
XLogP3.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid?
The IUPAC name of 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid (CID 87780260) is 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid.
What is the SMILES notation for 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid?
The canonical SMILES for 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid is CCCC(C(=O)O)(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid?
The InChIKey is FKPZPICCEGDNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-2-12-20(19(23)24,13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)25-18(16)22/h3-11,21H,2,12H2,1H3,(H,23,24).
What are the key properties of 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid?
2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid is sourced from PubChem (CID 87780260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).