2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

C20H19ClO4 — CID 166627985

IUPAC2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1Cl)CC2=O
InChIInChI=1S/C20H19ClO4/c1-12(2)7-8-24-13-9-16(22)20-17(23)11-18(25-19(20)10-13)14-5-3-4-6-15(14)21/h3-7,9-10,18,22H,8,11H2,1-2H3
InChIKeyMASJCWLYMVIRBN-UHFFFAOYSA-N
MW358.82 g/mol
LogP5.10
Rot. Bonds4

About 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (PubChem CID 166627985) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
PubChem CID166627985
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1Cl)CC2=O
InChIInChI=1S/C20H19ClO4/c1-12(2)7-8-24-13-9-16(22)20-17(23)11-18(25-19(20)10-13)14-5-3-4-6-15(14)21/h3-7,9-10,18,22H,8,11H2,1-2H3
InChIKeyMASJCWLYMVIRBN-UHFFFAOYSA-N
XLogP5.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (CID 166627985) is 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1Cl)CC2=O.
What is the InChIKey of 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The InChIKey is MASJCWLYMVIRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-12(2)7-8-24-13-9-16(22)20-17(23)11-18(25-19(20)10-13)14-5-3-4-6-15(14)21/h3-7,9-10,18,22H,8,11H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one has a molecular weight of 358.82 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166627985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).