methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate

C25H19F3O2 — CID 53253509

IUPACmethyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(C(F)(F)F)cc1/C=C/c1ccccc1
InChIInChI=1S/C25H19F3O2/c1-30-24(29)23-20(14-12-18-8-4-2-5-9-18)16-22(25(26,27)28)17-21(23)15-13-19-10-6-3-7-11-19/h2-17H,1H3/b14-12+,15-13+
InChIKeyOYIXAMGFOIXZFG-QUMQEAAQSA-N
MW408.42 g/mol
LogP6.83
Rot. Bonds5

About methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate

methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate (PubChem CID 53253509) has the molecular formula C25H19F3O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate
PubChem CID53253509
Molecular FormulaC25H19F3O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Namemethyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(C(F)(F)F)cc1/C=C/c1ccccc1
InChIInChI=1S/C25H19F3O2/c1-30-24(29)23-20(14-12-18-8-4-2-5-9-18)16-22(25(26,27)28)17-21(23)15-13-19-10-6-3-7-11-19/h2-17H,1H3/b14-12+,15-13+
InChIKeyOYIXAMGFOIXZFG-QUMQEAAQSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.83
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

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Methyl 4-biphenylcarboxylate
CID 69757
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Methyl 2,6-dimethylbenzoate
CID 519028

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate (CID 53253509) is methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate is COC(=O)c1c(/C=C/c2ccccc2)cc(C(F)(F)F)cc1/C=C/c1ccccc1.
What is the InChIKey of methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate?
The InChIKey is OYIXAMGFOIXZFG-QUMQEAAQSA-N. The full InChI is InChI=1S/C25H19F3O2/c1-30-24(29)23-20(14-12-18-8-4-2-5-9-18)16-22(25(26,27)28)17-21(23)15-13-19-10-6-3-7-11-19/h2-17H,1H3/b14-12+,15-13+.
What are the key properties of methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate?
methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate has a molecular weight of 408.42 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 53253509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).