5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione

C19H14O4 — CID 139638093

IUPAC5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C19H14O4/c1-2-10-22-19-17(20)15-9-8-14(11-16(15)18(19)21)23-12-13-6-4-3-5-7-13/h3-9,11,19H,12H2,1H3
InChIKeyGXMHLYBJMMBFJD-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.01
Rot. Bonds4

About 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione

5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione (PubChem CID 139638093) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione.

Molecular Properties

Compound Name5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
PubChem CID139638093
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C19H14O4/c1-2-10-22-19-17(20)15-9-8-14(11-16(15)18(19)21)23-12-13-6-4-3-5-7-13/h3-9,11,19H,12H2,1H3
InChIKeyGXMHLYBJMMBFJD-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-5-phenylmethoxy-2H-indol-3-one
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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione?
The IUPAC name of 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione (CID 139638093) is 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione.
What is the SMILES notation for 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione?
The canonical SMILES for 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione is CC#COC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O.
What is the InChIKey of 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione?
The InChIKey is GXMHLYBJMMBFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-2-10-22-19-17(20)15-9-8-14(11-16(15)18(19)21)23-12-13-6-4-3-5-7-13/h3-9,11,19H,12H2,1H3.
What are the key properties of 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione?
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione has a molecular weight of 306.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione is sourced from PubChem (CID 139638093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).