[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate

C19H14O4 — CID 91605993

IUPAC[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C=Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H14O4/c1-13(20)22-16-9-10-17-15(11-19(21)23-18(17)12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyPENTZKJUMMXUHT-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.89
Rot. Bonds3

About [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate

[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate (PubChem CID 91605993) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
PubChem CID91605993
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C=Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H14O4/c1-13(20)22-16-9-10-17-15(11-19(21)23-18(17)12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyPENTZKJUMMXUHT-UHFFFAOYSA-N
XLogP3.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one
CID 11324403
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
CID 5376076
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-hydroxychromen-2-one
CID 15683779
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 987433

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate?
The IUPAC name of [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate (CID 91605993) is [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate.
What is the SMILES notation for [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate?
The canonical SMILES for [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(C=Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate?
The InChIKey is PENTZKJUMMXUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-13(20)22-16-9-10-17-15(11-19(21)23-18(17)12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate?
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate has a molecular weight of 306.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate is sourced from PubChem (CID 91605993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).