7-amino-3-(4-tert-butylphenyl)chromen-2-one

C19H19NO2 — CID 172825366

IUPAC7-amino-3-(4-tert-butylphenyl)chromen-2-one
SMILESCC(C)(C)c1ccc(-c2cc3ccc(N)cc3oc2=O)cc1
InChIInChI=1S/C19H19NO2/c1-19(2,3)14-7-4-12(5-8-14)16-10-13-6-9-15(20)11-17(13)22-18(16)21/h4-11H,20H2,1-3H3
InChIKeyUUEAUZILLQLKCS-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.34
Rot. Bonds1

About 7-amino-3-(4-tert-butylphenyl)chromen-2-one

7-amino-3-(4-tert-butylphenyl)chromen-2-one (PubChem CID 172825366) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 7-amino-3-(4-tert-butylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-amino-3-(4-tert-butylphenyl)chromen-2-one
PubChem CID172825366
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name7-amino-3-(4-tert-butylphenyl)chromen-2-one
SMILESCC(C)(C)c1ccc(-c2cc3ccc(N)cc3oc2=O)cc1
InChIInChI=1S/C19H19NO2/c1-19(2,3)14-7-4-12(5-8-14)16-10-13-6-9-15(20)11-17(13)22-18(16)21/h4-11H,20H2,1-3H3
InChIKeyUUEAUZILLQLKCS-UHFFFAOYSA-N
XLogP4.34
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(4-tert-butylphenyl)chromen-2-one?
The IUPAC name of 7-amino-3-(4-tert-butylphenyl)chromen-2-one (CID 172825366) is 7-amino-3-(4-tert-butylphenyl)chromen-2-one.
What is the SMILES notation for 7-amino-3-(4-tert-butylphenyl)chromen-2-one?
The canonical SMILES for 7-amino-3-(4-tert-butylphenyl)chromen-2-one is CC(C)(C)c1ccc(-c2cc3ccc(N)cc3oc2=O)cc1.
What is the InChIKey of 7-amino-3-(4-tert-butylphenyl)chromen-2-one?
The InChIKey is UUEAUZILLQLKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-19(2,3)14-7-4-12(5-8-14)16-10-13-6-9-15(20)11-17(13)22-18(16)21/h4-11H,20H2,1-3H3.
What are the key properties of 7-amino-3-(4-tert-butylphenyl)chromen-2-one?
7-amino-3-(4-tert-butylphenyl)chromen-2-one has a molecular weight of 293.37 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(4-tert-butylphenyl)chromen-2-one is sourced from PubChem (CID 172825366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).