(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate

C18H14O4 — CID 7198791

IUPAC(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1
InChIInChI=1S/C18H14O4/c1-11-15-10-14(21-12(2)19)8-9-16(15)22-18(20)17(11)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyYUTXAGLNLVIUIJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.69
Rot. Bonds2

About (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate

(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate (PubChem CID 7198791) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
PubChem CID7198791
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1
InChIInChI=1S/C18H14O4/c1-11-15-10-14(21-12(2)19)8-9-16(15)22-18(20)17(11)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyYUTXAGLNLVIUIJ-UHFFFAOYSA-N
XLogP3.69
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate?
The IUPAC name of (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate (CID 7198791) is (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate.
What is the SMILES notation for (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate?
The canonical SMILES for (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate is CC(=O)Oc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1.
What is the InChIKey of (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate?
The InChIKey is YUTXAGLNLVIUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11-15-10-14(21-12(2)19)8-9-16(15)22-18(20)17(11)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate?
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate has a molecular weight of 294.31 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-3-phenylchromen-6-yl) acetate is sourced from PubChem (CID 7198791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).