methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate

C52H42F6O4 — CID 139121295

IUPACmethyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate
SMILESCCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@@H](C(=O)OC)c3ccccc32)cc1.CCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@H](C(=O)OC)c3ccccc32)cc1
InChIInChI=1S/2C26H21F3O2/c2*1-3-16-11-13-17(14-12-16)22-20-9-4-5-10-21(20)24(25(30)31-2)23(22)18-7-6-8-19(15-18)26(27,28)29/h2*4-15,24H,3H2,1-2H3/t2*24-/m10/s1
InChIKeySHFJFHLFAYKVDA-STCDVQFJSA-N
MW844.89 g/mol
LogP12.99
Rot. Bonds8

About methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate

methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate (PubChem CID 139121295) has the molecular formula C52H42F6O4 and a molecular weight of 844.89 g/mol. Its IUPAC name is methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate
PubChem CID139121295
Molecular FormulaC52H42F6O4
Molecular Weight844.89 g/mol
Exact Mass844.30
IUPAC Namemethyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate
SMILESCCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@@H](C(=O)OC)c3ccccc32)cc1.CCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@H](C(=O)OC)c3ccccc32)cc1
InChIInChI=1S/2C26H21F3O2/c2*1-3-16-11-13-17(14-12-16)22-20-9-4-5-10-21(20)24(25(30)31-2)23(22)18-7-6-8-19(15-18)26(27,28)29/h2*4-15,24H,3H2,1-2H3/t2*24-/m10/s1
InChIKeySHFJFHLFAYKVDA-STCDVQFJSA-N
XLogP12.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 162401082
bis(2,2,2-trifluoroethyl) (2S,3R,13S,14R)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9,11,20(24),21,25-hexaene-2,13-dicarboxylate
CID 168335641
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CID 190073
2-[4-[(E)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-1-enyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11569694
Methyl 3-(4-isopropylphenyl)-4-(4-(trifluoromethyl)phenyl)phenylacetate
CID 11683038
4-[2-(3-Fluoro-4-phenylphenyl)propanoyloxy]butyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 15463144
2-[2-[2-[2-[2-(3-Fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
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CID 25270596
4-Methyl-2-[3-[2-(4-phenylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25271278
Methyl 2-[4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]phenyl]acetate
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2-[2-[2-[2-(3-Fluoro-4-phenylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 58220207
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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate?
The IUPAC name of methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate (CID 139121295) is methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate is CCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@@H](C(=O)OC)c3ccccc32)cc1.CCc1ccc(C2=C(c3cccc(C(F)(F)F)c3)[C@H](C(=O)OC)c3ccccc32)cc1.
What is the InChIKey of methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate?
The InChIKey is SHFJFHLFAYKVDA-STCDVQFJSA-N. The full InChI is InChI=1S/2C26H21F3O2/c2*1-3-16-11-13-17(14-12-16)22-20-9-4-5-10-21(20)24(25(30)31-2)23(22)18-7-6-8-19(15-18)26(27,28)29/h2*4-15,24H,3H2,1-2H3/t2*24-/m10/s1.
What are the key properties of methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate?
methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate has a molecular weight of 844.89 g/mol, XLogP of 12.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate;methyl (1R)-3-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-indene-1-carboxylate is sourced from PubChem (CID 139121295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).