3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione

C33H25F3O4 — CID 152580744

IUPAC3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)C1[C@@H]1C[C@@H](c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21
InChIInChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,30H,17-19H2/t23-,28+,30?/m0/s1
InChIKeyYTKLADSUQQKUCY-WZVJSNPZSA-N
MW542.55 g/mol
LogP7.52
Rot. Bonds5

About 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione

3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione (PubChem CID 152580744) has the molecular formula C33H25F3O4 and a molecular weight of 542.55 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione.

Molecular Properties

Compound Name3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione
PubChem CID152580744
Molecular FormulaC33H25F3O4
Molecular Weight542.55 g/mol
Exact Mass542.17
IUPAC Name3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)C1[C@@H]1C[C@@H](c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21
InChIInChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,30H,17-19H2/t23-,28+,30?/m0/s1
InChIKeyYTKLADSUQQKUCY-WZVJSNPZSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 67779004
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
(2R,4S)-N,N-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729243
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione?
The IUPAC name of 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione (CID 152580744) is 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione.
What is the SMILES notation for 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione?
The canonical SMILES for 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)C1[C@@H]1C[C@@H](c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21.
What is the InChIKey of 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione?
The InChIKey is YTKLADSUQQKUCY-WZVJSNPZSA-N. The full InChI is InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,30H,17-19H2/t23-,28+,30?/m0/s1.
What are the key properties of 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione?
3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione has a molecular weight of 542.55 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromene-2,4-dione is sourced from PubChem (CID 152580744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).