1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene

C32H37F3O2 — CID 142216291

IUPAC1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene
SMILESC=C(C)C(Cc1ccc(OCCCC)cc1)c1ccc(C(F)(F)F)cc1.C=C(OCC)c1ccccc1
InChIInChI=1S/C22H25F3O.C10H12O/c1-4-5-14-26-20-12-6-17(7-13-20)15-21(16(2)3)18-8-10-19(11-9-18)22(23,24)25;1-3-11-9(2)10-7-5-4-6-8-10/h6-13,21H,2,4-5,14-15H2,1,3H3;4-8H,2-3H2,1H3
InChIKeyZSIAFBXFANKZJD-UHFFFAOYSA-N
MW510.64 g/mol
LogP9.48
Rot. Bonds11

About 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene

1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene (PubChem CID 142216291) has the molecular formula C32H37F3O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene.

Molecular Properties

Compound Name1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene
PubChem CID142216291
Molecular FormulaC32H37F3O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene
SMILESC=C(C)C(Cc1ccc(OCCCC)cc1)c1ccc(C(F)(F)F)cc1.C=C(OCC)c1ccccc1
InChIInChI=1S/C22H25F3O.C10H12O/c1-4-5-14-26-20-12-6-17(7-13-20)15-21(16(2)3)18-8-10-19(11-9-18)22(23,24)25;1-3-11-9(2)10-7-5-4-6-8-10/h6-13,21H,2,4-5,14-15H2,1,3H3;4-8H,2-3H2,1H3
InChIKeyZSIAFBXFANKZJD-UHFFFAOYSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 173155722
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
CID 22342190
2-(4-butoxyphenyl)-N-hydroxy-3-phenylpropanamide
CID 53315833
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
2-amino-N-(4-decoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158980737
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene?
The IUPAC name of 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene (CID 142216291) is 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene.
What is the SMILES notation for 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene?
The canonical SMILES for 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene is C=C(C)C(Cc1ccc(OCCCC)cc1)c1ccc(C(F)(F)F)cc1.C=C(OCC)c1ccccc1.
What is the InChIKey of 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene?
The InChIKey is ZSIAFBXFANKZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O.C10H12O/c1-4-5-14-26-20-12-6-17(7-13-20)15-21(16(2)3)18-8-10-19(11-9-18)22(23,24)25;1-3-11-9(2)10-7-5-4-6-8-10/h6-13,21H,2,4-5,14-15H2,1,3H3;4-8H,2-3H2,1H3.
What are the key properties of 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene?
1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene has a molecular weight of 510.64 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene;1-ethoxyethenylbenzene is sourced from PubChem (CID 142216291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).