3-tert-butyl-7-(dipropylamino)chromen-2-one

C19H27NO2 — CID 86168184

IUPAC3-tert-butyl-7-(dipropylamino)chromen-2-one
SMILESCCCN(CCC)c1ccc2cc(C(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C19H27NO2/c1-6-10-20(11-7-2)15-9-8-14-12-16(19(3,4)5)18(21)22-17(14)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyPYPXVVAREGDKKF-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.72
Rot. Bonds5

About 3-tert-butyl-7-(dipropylamino)chromen-2-one

3-tert-butyl-7-(dipropylamino)chromen-2-one (PubChem CID 86168184) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-tert-butyl-7-(dipropylamino)chromen-2-one.

Molecular Properties

Compound Name3-tert-butyl-7-(dipropylamino)chromen-2-one
PubChem CID86168184
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-tert-butyl-7-(dipropylamino)chromen-2-one
SMILESCCCN(CCC)c1ccc2cc(C(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C19H27NO2/c1-6-10-20(11-7-2)15-9-8-14-12-16(19(3,4)5)18(21)22-17(14)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyPYPXVVAREGDKKF-UHFFFAOYSA-N
XLogP4.72
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(dipropylamino)chromen-2-one?
The IUPAC name of 3-tert-butyl-7-(dipropylamino)chromen-2-one (CID 86168184) is 3-tert-butyl-7-(dipropylamino)chromen-2-one.
What is the SMILES notation for 3-tert-butyl-7-(dipropylamino)chromen-2-one?
The canonical SMILES for 3-tert-butyl-7-(dipropylamino)chromen-2-one is CCCN(CCC)c1ccc2cc(C(C)(C)C)c(=O)oc2c1.
What is the InChIKey of 3-tert-butyl-7-(dipropylamino)chromen-2-one?
The InChIKey is PYPXVVAREGDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-6-10-20(11-7-2)15-9-8-14-12-16(19(3,4)5)18(21)22-17(14)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3.
What are the key properties of 3-tert-butyl-7-(dipropylamino)chromen-2-one?
3-tert-butyl-7-(dipropylamino)chromen-2-one has a molecular weight of 301.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(dipropylamino)chromen-2-one is sourced from PubChem (CID 86168184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).