4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one

C36H31F3O4 — CID 54734307

IUPAC4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C36H31F3O4/c1-35(27-8-3-2-4-9-27)21-32(40)33(34(41)43-35)31-20-26(19-25-7-5-6-10-30(25)31)24-13-17-29(18-14-24)42-22-23-11-15-28(16-12-23)36(37,38)39/h2-18,26,31,40H,19-22H2,1H3
InChIKeyQSQJLQQUFOZHGR-UHFFFAOYSA-N
MW584.63 g/mol
LogP8.77
Rot. Bonds6

About 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one

4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one (PubChem CID 54734307) has the molecular formula C36H31F3O4 and a molecular weight of 584.63 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one
PubChem CID54734307
Molecular FormulaC36H31F3O4
Molecular Weight584.63 g/mol
Exact Mass584.22
IUPAC Name4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C36H31F3O4/c1-35(27-8-3-2-4-9-27)21-32(40)33(34(41)43-35)31-20-26(19-25-7-5-6-10-30(25)31)24-13-17-29(18-14-24)42-22-23-11-15-28(16-12-23)36(37,38)39/h2-18,26,31,40H,19-22H2,1H3
InChIKeyQSQJLQQUFOZHGR-UHFFFAOYSA-N
XLogP8.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-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-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione
CID 152580744
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 67779004
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one (CID 54734307) is 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one is CC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one?
The InChIKey is QSQJLQQUFOZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O4/c1-35(27-8-3-2-4-9-27)21-32(40)33(34(41)43-35)31-20-26(19-25-7-5-6-10-30(25)31)24-13-17-29(18-14-24)42-22-23-11-15-28(16-12-23)36(37,38)39/h2-18,26,31,40H,19-22H2,1H3.
What are the key properties of 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one?
4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one has a molecular weight of 584.63 g/mol, XLogP of 8.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-phenyl-5-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyran-6-one is sourced from PubChem (CID 54734307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).