[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate

C21H20O4 — CID 58336692

IUPAC[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate
SMILESCCCc1oc2cc(C)ccc2c(=O)c1-c1ccc(OC(C)=O)cc1
InChIInChI=1S/C21H20O4/c1-4-5-18-20(15-7-9-16(10-8-15)24-14(3)22)21(23)17-11-6-13(2)12-19(17)25-18/h6-12H,4-5H2,1-3H3
InChIKeyYCTHVFJUFVQHMC-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.65
Rot. Bonds4

About [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate

[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate (PubChem CID 58336692) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate
PubChem CID58336692
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate
SMILESCCCc1oc2cc(C)ccc2c(=O)c1-c1ccc(OC(C)=O)cc1
InChIInChI=1S/C21H20O4/c1-4-5-18-20(15-7-9-16(10-8-15)24-14(3)22)21(23)17-11-6-13(2)12-19(17)25-18/h6-12H,4-5H2,1-3H3
InChIKeyYCTHVFJUFVQHMC-UHFFFAOYSA-N
XLogP4.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate?
The IUPAC name of [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate (CID 58336692) is [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate?
The canonical SMILES for [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate is CCCc1oc2cc(C)ccc2c(=O)c1-c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate?
The InChIKey is YCTHVFJUFVQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-4-5-18-20(15-7-9-16(10-8-15)24-14(3)22)21(23)17-11-6-13(2)12-19(17)25-18/h6-12H,4-5H2,1-3H3.
What are the key properties of [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate?
[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate has a molecular weight of 336.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate is sourced from PubChem (CID 58336692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).