(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

C18H18O — CID 135060925

IUPAC(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILES[2H]/C(=C\C(=O)c1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+/i9D
InChIKeyFLJAEHNSTVEODG-VVEOIKBMSA-N
MW251.35 g/mol
LogP4.51
Rot. Bonds3

About (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 135060925) has the molecular formula C18H18O and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID135060925
Molecular FormulaC18H18O
Molecular Weight251.35 g/mol
Exact Mass251.14
IUPAC Name(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILES[2H]/C(=C\C(=O)c1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+/i9D
InChIKeyFLJAEHNSTVEODG-VVEOIKBMSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
2-[(E)-1,2-diphenylethenyl]-1,3,5-trimethylbenzene
CID 12611498
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
diphenylphosphanyl-(2,4,6-trimethylphenyl)methanone
CID 161445922
diphenyl-bis(2,4,6-trimethylbenzoyl)phosphanium
CID 69491265
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;hydrochloride
CID 175227644
oxo(diphenyl)phosphanium;2,4,6-trimethylbenzoic acid
CID 158979600
(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal
CID 102449373

Frequently Asked Questions

What is the IUPAC name of (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 135060925) is (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is [2H]/C(=C\C(=O)c1c(C)cc(C)cc1C)c1ccccc1.
What is the InChIKey of (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is FLJAEHNSTVEODG-VVEOIKBMSA-N. The full InChI is InChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+/i9D.
What are the key properties of (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 251.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 135060925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).