3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one

C23H27NO3 — CID 21287394

IUPAC3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one
SMILESCNCCC(Oc1ccc2oc(=O)c(C(C)(C)C)cc2c1)c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,3)19-15-17-14-18(10-11-20(17)27-22(19)25)26-21(12-13-24-4)16-8-6-5-7-9-16/h5-11,14-15,21,24H,12-13H2,1-4H3
InChIKeyYDRXNVHYXQNZJW-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.82
Rot. Bonds6

About 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one

3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one (PubChem CID 21287394) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one
PubChem CID21287394
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one
SMILESCNCCC(Oc1ccc2oc(=O)c(C(C)(C)C)cc2c1)c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,3)19-15-17-14-18(10-11-20(17)27-22(19)25)26-21(12-13-24-4)16-8-6-5-7-9-16/h5-11,14-15,21,24H,12-13H2,1-4H3
InChIKeyYDRXNVHYXQNZJW-UHFFFAOYSA-N
XLogP4.82
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one?
The IUPAC name of 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one (CID 21287394) is 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one.
What is the SMILES notation for 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one?
The canonical SMILES for 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one is CNCCC(Oc1ccc2oc(=O)c(C(C)(C)C)cc2c1)c1ccccc1.
What is the InChIKey of 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one?
The InChIKey is YDRXNVHYXQNZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-23(2,3)19-15-17-14-18(10-11-20(17)27-22(19)25)26-21(12-13-24-4)16-8-6-5-7-9-16/h5-11,14-15,21,24H,12-13H2,1-4H3.
What are the key properties of 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one?
3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one has a molecular weight of 365.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[3-(methylamino)-1-phenylpropoxy]chromen-2-one is sourced from PubChem (CID 21287394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).