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

C31H29F3N2O6 — CID 95399348

IUPACpropyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C31H29F3N2O6/c1-2-18-40-30(39)20-8-10-22(11-9-20)41-28-26(38)23-12-13-25(37)24(27(23)42-29(28)31(32,33)34)19-35-14-16-36(17-15-35)21-6-4-3-5-7-21/h3-13,37H,2,14-19H2,1H3
InChIKeyNCRHZHWAVYTVJY-UHFFFAOYSA-N
MW582.58 g/mol
LogP6.20
Rot. Bonds8

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

propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95399348) has the molecular formula C31H29F3N2O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95399348
Molecular FormulaC31H29F3N2O6
Molecular Weight582.58 g/mol
Exact Mass582.20
IUPAC Namepropyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C31H29F3N2O6/c1-2-18-40-30(39)20-8-10-22(11-9-20)41-28-26(38)23-12-13-25(37)24(27(23)42-29(28)31(32,33)34)19-35-14-16-36(17-15-35)21-6-4-3-5-7-21/h3-13,37H,2,14-19H2,1H3
InChIKeyNCRHZHWAVYTVJY-UHFFFAOYSA-N
XLogP6.20
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450761
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444

Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95399348) is propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccc5)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is NCRHZHWAVYTVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O6/c1-2-18-40-30(39)20-8-10-22(11-9-20)41-28-26(38)23-12-13-25(37)24(27(23)42-29(28)31(32,33)34)19-35-14-16-36(17-15-35)21-6-4-3-5-7-21/h3-13,37H,2,14-19H2,1H3.
What are the key properties of propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 582.58 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95399348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).