butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one

C29H37F3O3 — CID 143435758

IUPACbutane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one
SMILESC=C(O)/C=C/c1ccc(OC(F)(F)F)c(-c2cc(C)c(C(C)(C)CC(C)=O)cc2C)c1.CCCC
InChIInChI=1S/C25H27F3O3.C4H10/c1-15-12-22(24(5,6)14-18(4)30)16(2)11-20(15)21-13-19(8-7-17(3)29)9-10-23(21)31-25(26,27)28;1-3-4-2/h7-13,29H,3,14H2,1-2,4-6H3;3-4H2,1-2H3/b8-7+;
InChIKeyYZRISACUDPTUAG-USRGLUTNSA-N
MW490.61 g/mol
LogP9.02
Rot. Bonds8

About butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one

butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one (PubChem CID 143435758) has the molecular formula C29H37F3O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Namebutane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one
PubChem CID143435758
Molecular FormulaC29H37F3O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Namebutane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one
SMILESC=C(O)/C=C/c1ccc(OC(F)(F)F)c(-c2cc(C)c(C(C)(C)CC(C)=O)cc2C)c1.CCCC
InChIInChI=1S/C25H27F3O3.C4H10/c1-15-12-22(24(5,6)14-18(4)30)16(2)11-20(15)21-13-19(8-7-17(3)29)9-10-23(21)31-25(26,27)28;1-3-4-2/h7-13,29H,3,14H2,1-2,4-6H3;3-4H2,1-2H3/b8-7+;
InChIKeyYZRISACUDPTUAG-USRGLUTNSA-N
XLogP9.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one?
The IUPAC name of butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one (CID 143435758) is butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one.
What is the SMILES notation for butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one?
The canonical SMILES for butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one is C=C(O)/C=C/c1ccc(OC(F)(F)F)c(-c2cc(C)c(C(C)(C)CC(C)=O)cc2C)c1.CCCC.
What is the InChIKey of butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one?
The InChIKey is YZRISACUDPTUAG-USRGLUTNSA-N. The full InChI is InChI=1S/C25H27F3O3.C4H10/c1-15-12-22(24(5,6)14-18(4)30)16(2)11-20(15)21-13-19(8-7-17(3)29)9-10-23(21)31-25(26,27)28;1-3-4-2/h7-13,29H,3,14H2,1-2,4-6H3;3-4H2,1-2H3/b8-7+;.
What are the key properties of butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one?
butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one has a molecular weight of 490.61 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 143435758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).