2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

C20H19ClO3 — CID 166628671

IUPAC2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-7-8-17-18(22)12-19(24-20(17)11-16)14-3-5-15(21)6-4-14/h3-9,11,19H,10,12H2,1-2H3
InChIKeyWXGALQLWURYLIW-UHFFFAOYSA-N
MW342.82 g/mol
LogP5.39
Rot. Bonds4

About 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (PubChem CID 166628671) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
PubChem CID166628671
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-7-8-17-18(22)12-19(24-20(17)11-16)14-3-5-15(21)6-4-14/h3-9,11,19H,10,12H2,1-2H3
InChIKeyWXGALQLWURYLIW-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (CID 166628671) is 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is CC(C)=CCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)CC2=O.
What is the InChIKey of 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The InChIKey is WXGALQLWURYLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-7-8-17-18(22)12-19(24-20(17)11-16)14-3-5-15(21)6-4-14/h3-9,11,19H,10,12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one has a molecular weight of 342.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166628671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).