3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid

C19H14O5 — CID 51099531

IUPAC3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H14O5/c20-17(21)8-9-24-13-5-3-4-12(10-13)11-16-18(22)14-6-1-2-7-15(14)19(16)23/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyPMLNYKJLSJXTLT-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid

3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 51099531) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
PubChem CID51099531
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H14O5/c20-17(21)8-9-24-13-5-3-4-12(10-13)11-16-18(22)14-6-1-2-7-15(14)19(16)23/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyPMLNYKJLSJXTLT-UHFFFAOYSA-N
XLogP3.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(3-prop-2-enoxyphenyl)methylidene]indene-1,3-dione
CID 27112634
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
CID 47046225
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548
3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27413646
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
CID 131885829
CID 131885829
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
3-[3-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413570
2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126232058
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid (CID 51099531) is 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid is O=C(O)CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is PMLNYKJLSJXTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c20-17(21)8-9-24-13-5-3-4-12(10-13)11-16-18(22)14-6-1-2-7-15(14)19(16)23/h1-7,10-11H,8-9H2,(H,20,21).
What are the key properties of 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid?
3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 51099531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).