1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione

C29H34F2O3Si — CID 68997398

IUPAC1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione
SMILESCC(C)[Si](C#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1)(C(C)C)C(C)C
InChIInChI=1S/C29H34F2O3Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-8-7-9-23(16-21)27(32)28(33)24-12-13-26(34-29(30)31)25(17-24)22-10-11-22/h7-9,12-13,16-20,22,29H,10-11H2,1-6H3
InChIKeyRJWXVIJEKCJHPB-UHFFFAOYSA-N
MW496.67 g/mol
LogP7.80
Rot. Bonds9

About 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione

1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione (PubChem CID 68997398) has the molecular formula C29H34F2O3Si and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione
PubChem CID68997398
Molecular FormulaC29H34F2O3Si
Molecular Weight496.67 g/mol
Exact Mass496.22
IUPAC Name1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione
SMILESCC(C)[Si](C#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1)(C(C)C)C(C)C
InChIInChI=1S/C29H34F2O3Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-8-7-9-23(16-21)27(32)28(33)24-12-13-26(34-29(30)31)25(17-24)22-10-11-22/h7-9,12-13,16-20,22,29H,10-11H2,1-6H3
InChIKeyRJWXVIJEKCJHPB-UHFFFAOYSA-N
XLogP7.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methoxyphenone
CID 38839
3-(Trifluoromethyl)-4'-methoxychalcone
CID 44178231
(E)-1-(3,5-Di-tert-butyl-4-methoxy-phenyl)-3-phenyl-propenone
CID 44284714
1-[4-[[3-(Trifluoromethyl)phenyl]methoxy]phenyl]ethanone
CID 13340059
1-(6-Methoxy-(1,1'-biphenyl)-3-yl)ethan-1-one
CID 16768795
(E)-1-(3,5-Di-tert-butyl-4-methoxy-phenyl)-3-(4-methoxy-phenyl)-propenone
CID 44284712
4'-Methoxy-3'-(trifluoromethyl)acetophenone
CID 2775290
(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one
CID 118736231
(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118736233
(2-Fluoro-3-trifluoromethyl-phenyl)-(4-methoxy-phenyl)-methanone
CID 11231817
(2,3-Difluorophenyl)-(4-methoxy-3-methyl-phenyl)-methanone
CID 55101193
1-(4-Methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 68286237

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione?
The IUPAC name of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione (CID 68997398) is 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione is CC(C)[Si](C#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1)(C(C)C)C(C)C.
What is the InChIKey of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione?
The InChIKey is RJWXVIJEKCJHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O3Si/c1-18(2)35(19(3)4,20(5)6)15-14-21-8-7-9-23(16-21)27(32)28(33)24-12-13-26(34-29(30)31)25(17-24)22-10-11-22/h7-9,12-13,16-20,22,29H,10-11H2,1-6H3.
What are the key properties of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione?
1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione has a molecular weight of 496.67 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione is sourced from PubChem (CID 68997398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).