4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one

C20H14O3 — CID 164665649

IUPAC4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one
SMILESC#CCOc1ccccc1/C=C/c1cc(=O)oc2ccccc12
InChIInChI=1S/C20H14O3/c1-2-13-22-18-9-5-3-7-15(18)11-12-16-14-20(21)23-19-10-6-4-8-17(16)19/h1,3-12,14H,13H2/b12-11+
InChIKeyFVUBYLSDGYYBHJ-VAWYXSNFSA-N
MW302.33 g/mol
LogP3.98
Rot. Bonds4

About 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one

4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one (PubChem CID 164665649) has the molecular formula C20H14O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one
PubChem CID164665649
Molecular FormulaC20H14O3
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one
SMILESC#CCOc1ccccc1/C=C/c1cc(=O)oc2ccccc12
InChIInChI=1S/C20H14O3/c1-2-13-22-18-9-5-3-7-15(18)11-12-16-14-20(21)23-19-10-6-4-8-17(16)19/h1,3-12,14H,13H2/b12-11+
InChIKeyFVUBYLSDGYYBHJ-VAWYXSNFSA-N
XLogP3.98
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one?
The IUPAC name of 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one (CID 164665649) is 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one.
What is the SMILES notation for 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one?
The canonical SMILES for 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one is C#CCOc1ccccc1/C=C/c1cc(=O)oc2ccccc12.
What is the InChIKey of 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one?
The InChIKey is FVUBYLSDGYYBHJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H14O3/c1-2-13-22-18-9-5-3-7-15(18)11-12-16-14-20(21)23-19-10-6-4-8-17(16)19/h1,3-12,14H,13H2/b12-11+.
What are the key properties of 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one?
4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one has a molecular weight of 302.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-prop-2-ynoxyphenyl)ethenyl]chromen-2-one is sourced from PubChem (CID 164665649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).