2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide

C34H29F3O2S — CID 86341876

IUPAC2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
SMILESCOc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)S(=O)C(c3ccc(C(F)(F)F)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C34H29F3O2S/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(39-4)21-15-23)29(22-8-6-5-7-9-22)31(40(32)38)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3
InChIKeyNNPSSQLBHZPCRR-UHFFFAOYSA-N
MW558.67 g/mol
LogP9.21
Rot. Bonds5

About 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide

2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide (PubChem CID 86341876) has the molecular formula C34H29F3O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
PubChem CID86341876
Molecular FormulaC34H29F3O2S
Molecular Weight558.67 g/mol
Exact Mass558.18
IUPAC Name2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide
SMILESCOc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)S(=O)C(c3ccc(C(F)(F)F)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C34H29F3O2S/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(39-4)21-15-23)29(22-8-6-5-7-9-22)31(40(32)38)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3
InChIKeyNNPSSQLBHZPCRR-UHFFFAOYSA-N
XLogP9.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-Bis(4-methoxyphenyl)ethyl]-4-[1-(4-methoxyphenyl)-1-methyl-ethyl]benzene
CID 23379898
2-(4-(tert-Butyl)phenyl)-3-methoxy-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene
CID 86341901
2-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene
CID 86341903
4'-[2-(4-Difluoromethoxy-phenyl)-ethyl]-4-propyl-biphenyl
CID 18984075
1,1-Bis-(4-methoxyphenyl)-1-phenyl-2,2,2-trifluoroethane
CID 20557377
4-(4-Methoxyphenyl)-2-(4-methylphenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]thiophene
CID 101785762
3-(4-Methoxyphenyl)-4-(4-methylphenyl)-2-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 102590604
1-Methyl-4-(2-methyl-4-phenyl-1-(4-(trifluoromethoxy)phenyl)butan-2-yl)benzene
CID 156599751
1-methoxy-4-[(2S)-2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)ethyl]benzene
CID 168328661
1-[(Z)-1,2-bis(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfanyl-4-(trifluoromethoxy)benzene
CID 176422562
4,4-Bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane
CID 13067855
2,5-Bis[bis(4-methoxyphenyl)methylidene]thiophene
CID 14983201

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide (CID 86341876) is 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide is COc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)S(=O)C(c3ccc(C(F)(F)F)cc3)=C2c2ccccc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
The InChIKey is NNPSSQLBHZPCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3O2S/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(39-4)21-15-23)29(22-8-6-5-7-9-22)31(40(32)38)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide?
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide has a molecular weight of 558.67 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene 1-oxide is sourced from PubChem (CID 86341876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).