(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one

C18H15F3O3 — CID 46784552

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCc1cccc(COc2ccc(/C(O)=C/C(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O3/c1-12-3-2-4-13(9-12)11-24-15-7-5-14(6-8-15)16(22)10-17(23)18(19,20)21/h2-10,22H,11H2,1H3/b16-10-
InChIKeySJLULLNUZHFZAM-YBEGLDIGSA-N
MW336.31 g/mol
LogP4.60
Rot. Bonds5

About (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one (PubChem CID 46784552) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
PubChem CID46784552
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCc1cccc(COc2ccc(/C(O)=C/C(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O3/c1-12-3-2-4-13(9-12)11-24-15-7-5-14(6-8-15)16(22)10-17(23)18(19,20)21/h2-10,22H,11H2,1H3/b16-10-
InChIKeySJLULLNUZHFZAM-YBEGLDIGSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
2-chloro-1-[4-[(3-methylphenyl)methoxy]phenyl]propan-1-one
CID 82051803
4-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339795
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone
CID 82051791
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889
2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 115736451
(NZ)-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6272354

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one (CID 46784552) is (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one is Cc1cccc(COc2ccc(/C(O)=C/C(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The InChIKey is SJLULLNUZHFZAM-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-12-3-2-4-13(9-12)11-24-15-7-5-14(6-8-15)16(22)10-17(23)18(19,20)21/h2-10,22H,11H2,1H3/b16-10-.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one has a molecular weight of 336.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 46784552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).