6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one

C21H23NO4 — CID 121366147

IUPAC6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2cc(=O)c3cc(N)ccc3o2)c1
InChIInChI=1S/C21H23NO4/c1-12(2)24-16-7-14(8-17(10-16)25-13(3)4)21-11-19(23)18-9-15(22)5-6-20(18)26-21/h5-13H,22H2,1-4H3
InChIKeyGKYKANAJOJIICD-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.62
Rot. Bonds5

About 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one

6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one (PubChem CID 121366147) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one
PubChem CID121366147
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2cc(=O)c3cc(N)ccc3o2)c1
InChIInChI=1S/C21H23NO4/c1-12(2)24-16-7-14(8-17(10-16)25-13(3)4)21-11-19(23)18-9-15(22)5-6-20(18)26-21/h5-13H,22H2,1-4H3
InChIKeyGKYKANAJOJIICD-UHFFFAOYSA-N
XLogP4.62
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one?
The IUPAC name of 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one (CID 121366147) is 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one.
What is the SMILES notation for 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one?
The canonical SMILES for 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one is CC(C)Oc1cc(OC(C)C)cc(-c2cc(=O)c3cc(N)ccc3o2)c1.
What is the InChIKey of 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one?
The InChIKey is GKYKANAJOJIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12(2)24-16-7-14(8-17(10-16)25-13(3)4)21-11-19(23)18-9-15(22)5-6-20(18)26-21/h5-13H,22H2,1-4H3.
What are the key properties of 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one?
6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one is sourced from PubChem (CID 121366147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).