(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one

C23H25F3O2 — CID 129017227

IUPAC(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3O2/c1-22(2,3)19-10-5-17(6-11-19)7-14-21(27)18-8-12-20(13-9-18)28-16-4-15-23(24,25)26/h5-14H,4,15-16H2,1-3H3/b14-7+
InChIKeySMDDGXJNHGHCIB-VGOFMYFVSA-N
MW390.45 g/mol
LogP6.60
Rot. Bonds7

About (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one (PubChem CID 129017227) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
PubChem CID129017227
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3O2/c1-22(2,3)19-10-5-17(6-11-19)7-14-21(27)18-8-12-20(13-9-18)28-16-4-15-23(24,25)26/h5-14H,4,15-16H2,1-3H3/b14-7+
InChIKeySMDDGXJNHGHCIB-VGOFMYFVSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 132555327
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one (CID 129017227) is (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one?
The InChIKey is SMDDGXJNHGHCIB-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-22(2,3)19-10-5-17(6-11-19)7-14-21(27)18-8-12-20(13-9-18)28-16-4-15-23(24,25)26/h5-14H,4,15-16H2,1-3H3/b14-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one has a molecular weight of 390.45 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 129017227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).