2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid

C18H14O4 — CID 4581321

IUPAC2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid
SMILESCC(C(=O)O)C1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O4/c1-11(17(21)22)18(12-7-3-2-4-8-12)15(19)13-9-5-6-10-14(13)16(18)20/h2-11H,1H3,(H,21,22)
InChIKeyURLGUCDTRRQRLX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.72
Rot. Bonds3

About 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid

2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid (PubChem CID 4581321) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid
PubChem CID4581321
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid
SMILESCC(C(=O)O)C1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O4/c1-11(17(21)22)18(12-7-3-2-4-8-12)15(19)13-9-5-6-10-14(13)16(18)20/h2-11H,1H3,(H,21,22)
InChIKeyURLGUCDTRRQRLX-UHFFFAOYSA-N
XLogP2.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
2-amino-2-phenylindene-1,3-dione
CID 12652647
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
2-phenyl-2-[(Z)-prop-1-enyl]indene-1,3-dione
CID 11254029
2-[1-(1-carboxyethyl)-2-phenylcyclopropyl]propanoic acid
CID 70602858
anthracene-9,10-dione;carbamic acid
CID 70556478
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
CID 707018
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
CID 18646190
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
(2R)-2-(dimethylamino)-2-phenyl-1-benzofuran-3-one
CID 139129040
(2R,3R)-3-hydroxy-2-methyl-2-phenyl-3H-inden-1-one
CID 156789508

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid (CID 4581321) is 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid is CC(C(=O)O)C1(c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid?
The InChIKey is URLGUCDTRRQRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11(17(21)22)18(12-7-3-2-4-8-12)15(19)13-9-5-6-10-14(13)16(18)20/h2-11H,1H3,(H,21,22).
What are the key properties of 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid?
2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-phenylinden-2-yl)propanoic acid is sourced from PubChem (CID 4581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).