3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid

C19H14O6 — CID 3044203

IUPAC3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14O6/c20-15(21)10-16(22)25-11-19(12-6-2-1-3-7-12)17(23)13-8-4-5-9-14(13)18(19)24/h1-9H,10-11H2,(H,20,21)
InChIKeyJQVPXWADPOJISU-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.02
Rot. Bonds5

About 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid

3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid (PubChem CID 3044203) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid
PubChem CID3044203
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14O6/c20-15(21)10-16(22)25-11-19(12-6-2-1-3-7-12)17(23)13-8-4-5-9-14(13)18(19)24/h1-9H,10-11H2,(H,20,21)
InChIKeyJQVPXWADPOJISU-UHFFFAOYSA-N
XLogP2.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid (CID 3044203) is 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid?
The InChIKey is JQVPXWADPOJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c20-15(21)10-16(22)25-11-19(12-6-2-1-3-7-12)17(23)13-8-4-5-9-14(13)18(19)24/h1-9H,10-11H2,(H,20,21).
What are the key properties of 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid?
3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid has a molecular weight of 338.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 3044203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).