7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

C29H27F3N2O5 — CID 95399484

IUPAC7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C29H27F3N2O5/c1-37-20-7-3-18(4-8-20)25-26(36)22-11-12-24(35)23(27(22)39-28(25)29(30,31)32)17-33-13-15-34(16-14-33)19-5-9-21(38-2)10-6-19/h3-12,35H,13-17H2,1-2H3
InChIKeyMNLKLVRCZQIFFC-UHFFFAOYSA-N
MW540.54 g/mol
LogP5.52
Rot. Bonds6

About 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 95399484) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID95399484
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C29H27F3N2O5/c1-37-20-7-3-18(4-8-20)25-26(36)22-11-12-24(35)23(27(22)39-28(25)29(30,31)32)17-33-13-15-34(16-14-33)19-5-9-21(38-2)10-6-19/h3-12,35H,13-17H2,1-2H3
InChIKeyMNLKLVRCZQIFFC-UHFFFAOYSA-N
XLogP5.52
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5450121
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5350590
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 4609653
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 95399484) is 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is MNLKLVRCZQIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-37-20-7-3-18(4-8-20)25-26(36)22-11-12-24(35)23(27(22)39-28(25)29(30,31)32)17-33-13-15-34(16-14-33)19-5-9-21(38-2)10-6-19/h3-12,35H,13-17H2,1-2H3.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 540.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95399484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).