3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid

C17H16O4Si — CID 154061609

IUPAC3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid
SMILESC[Si](C)(C)C#Cc1ccc2cc(C=CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C17H16O4Si/c1-22(2,3)9-8-12-4-5-13-11-14(6-7-16(18)19)17(20)21-15(13)10-12/h4-7,10-11H,1-3H3,(H,18,19)
InChIKeyPIJFGHBEAYJWDE-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.12
Rot. Bonds2

About 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid

3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid (PubChem CID 154061609) has the molecular formula C17H16O4Si and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid
PubChem CID154061609
Molecular FormulaC17H16O4Si
Molecular Weight312.40 g/mol
Exact Mass312.08
IUPAC Name3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid
SMILESC[Si](C)(C)C#Cc1ccc2cc(C=CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C17H16O4Si/c1-22(2,3)9-8-12-4-5-13-11-14(6-7-16(18)19)17(20)21-15(13)10-12/h4-7,10-11H,1-3H3,(H,18,19)
InChIKeyPIJFGHBEAYJWDE-UHFFFAOYSA-N
XLogP3.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid (CID 154061609) is 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid is C[Si](C)(C)C#Cc1ccc2cc(C=CC(=O)O)c(=O)oc2c1.
What is the InChIKey of 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid?
The InChIKey is PIJFGHBEAYJWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4Si/c1-22(2,3)9-8-12-4-5-13-11-14(6-7-16(18)19)17(20)21-15(13)10-12/h4-7,10-11H,1-3H3,(H,18,19).
What are the key properties of 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid?
3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid has a molecular weight of 312.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 154061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).