3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

C26H29F3N2O4 — CID 5322214

IUPAC3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,3)16-5-7-17(8-6-16)34-23-21(33)18-9-10-20(32)19(15-31-13-11-30(4)12-14-31)22(18)35-24(23)26(27,28)29/h5-10,32H,11-15H2,1-4H3
InChIKeyJIGGCYGJVLLBDQ-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.35
Rot. Bonds4

About 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322214) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322214
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,3)16-5-7-17(8-6-16)34-23-21(33)18-9-10-20(32)19(15-31-13-11-30(4)12-14-31)22(18)35-24(23)26(27,28)29/h5-10,32H,11-15H2,1-4H3
InChIKeyJIGGCYGJVLLBDQ-UHFFFAOYSA-N
XLogP5.35
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322214) is 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is JIGGCYGJVLLBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-25(2,3)16-5-7-17(8-6-16)34-23-21(33)18-9-10-20(32)19(15-31-13-11-30(4)12-14-31)22(18)35-24(23)26(27,28)29/h5-10,32H,11-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 490.52 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).