propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C30H28F3N3O6 — CID 95399511

IUPACpropyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C30H28F3N3O6/c1-2-17-40-29(39)19-6-8-20(9-7-19)41-27-25(38)21-10-11-23(37)22(26(21)42-28(27)30(31,32)33)18-35-13-15-36(16-14-35)24-5-3-4-12-34-24/h3-12,37H,2,13-18H2,1H3
InChIKeyIECFYRJMGAMHME-UHFFFAOYSA-N
MW583.56 g/mol
LogP5.59
Rot. Bonds8

About propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95399511) has the molecular formula C30H28F3N3O6 and a molecular weight of 583.56 g/mol. Its IUPAC name is propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95399511
Molecular FormulaC30H28F3N3O6
Molecular Weight583.56 g/mol
Exact Mass583.19
IUPAC Namepropyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C30H28F3N3O6/c1-2-17-40-29(39)19-6-8-20(9-7-19)41-27-25(38)21-10-11-23(37)22(26(21)42-28(27)30(31,32)33)18-35-13-15-36(16-14-35)24-5-3-4-12-34-24/h3-12,37H,2,13-18H2,1H3
InChIKeyIECFYRJMGAMHME-UHFFFAOYSA-N
XLogP5.59
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(4-methylpyridin-2-yl)acetamide
CID 16416416
7-(3-(4-(2-Pyridinyl)-1-piperazinyl)propoxy)-4H-1-benzopyran-4-one
CID 147080
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-fluorophenoxy)-4H-chromen-4-one
CID 44414392
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(p-tolyloxy)-4H-chromen-4-one
CID 44414499
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
CID 164613047
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-phenoxy-4H-chromen-4-one
CID 44414391
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-methoxyphenoxy)-4H-chromen-4-one
CID 44414522
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 71727973
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one;hydrochloride
CID 145962962
7-Hydroxy-4-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxochromene-8-carbaldehyde
CID 89548098
7-Hydroxy-6-methoxy-4-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxochromene-8-carbaldehyde
CID 89548230
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16279116

Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95399511) is propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is IECFYRJMGAMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O6/c1-2-17-40-29(39)19-6-8-20(9-7-19)41-27-25(38)21-10-11-23(37)22(26(21)42-28(27)30(31,32)33)18-35-13-15-36(16-14-35)24-5-3-4-12-34-24/h3-12,37H,2,13-18H2,1H3.
What are the key properties of propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 583.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95399511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).