2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one

C20H17ClO4 — CID 175154439

IUPAC2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one
SMILESCC(C)=CCOc1cccc2oc(-c3ccc(Cl)cc3)c(O)c(=O)c12
InChIInChI=1S/C20H17ClO4/c1-12(2)10-11-24-15-4-3-5-16-17(15)18(22)19(23)20(25-16)13-6-8-14(21)9-7-13/h3-10,23H,11H2,1-2H3
InChIKeyNVMKHLWOHKOJPD-UHFFFAOYSA-N
MW356.81 g/mol
LogP5.16
Rot. Bonds4

About 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one

2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one (PubChem CID 175154439) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one
PubChem CID175154439
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one
SMILESCC(C)=CCOc1cccc2oc(-c3ccc(Cl)cc3)c(O)c(=O)c12
InChIInChI=1S/C20H17ClO4/c1-12(2)10-11-24-15-4-3-5-16-17(15)18(22)19(23)20(25-16)13-6-8-14(21)9-7-13/h3-10,23H,11H2,1-2H3
InChIKeyNVMKHLWOHKOJPD-UHFFFAOYSA-N
XLogP5.16
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.16
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-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one (CID 175154439) is 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one is CC(C)=CCOc1cccc2oc(-c3ccc(Cl)cc3)c(O)c(=O)c12.
What is the InChIKey of 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one?
The InChIKey is NVMKHLWOHKOJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4/c1-12(2)10-11-24-15-4-3-5-16-17(15)18(22)19(23)20(25-16)13-6-8-14(21)9-7-13/h3-10,23H,11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one?
2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one has a molecular weight of 356.81 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one is sourced from PubChem (CID 175154439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).