4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid

C22H28O3Si2 — CID 6439249

IUPAC4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[Si](C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc([Si](C)(C)C)c1
InChIInChI=1S/C22H28O3Si2/c1-26(2,3)19-13-18(14-20(15-19)27(4,5)6)21(23)12-9-16-7-10-17(11-8-16)22(24)25/h7-15H,1-6H3,(H,24,25)/b12-9+
InChIKeyHYBWXJWLXUZMJD-FMIVXFBMSA-N
MW396.64 g/mol
LogP4.37
Rot. Bonds6

About 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 6439249) has the molecular formula C22H28O3Si2 and a molecular weight of 396.64 g/mol. Its IUPAC name is 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID6439249
Molecular FormulaC22H28O3Si2
Molecular Weight396.64 g/mol
Exact Mass396.16
IUPAC Name4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[Si](C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc([Si](C)(C)C)c1
InChIInChI=1S/C22H28O3Si2/c1-26(2,3)19-13-18(14-20(15-19)27(4,5)6)21(23)12-9-16-7-10-17(11-8-16)22(24)25/h7-15H,1-6H3,(H,24,25)/b12-9+
InChIKeyHYBWXJWLXUZMJD-FMIVXFBMSA-N
XLogP4.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
CID 14605650
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 7212866

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 6439249) is 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid is C[Si](C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc([Si](C)(C)C)c1.
What is the InChIKey of 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is HYBWXJWLXUZMJD-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H28O3Si2/c1-26(2,3)19-13-18(14-20(15-19)27(4,5)6)21(23)12-9-16-7-10-17(11-8-16)22(24)25/h7-15H,1-6H3,(H,24,25)/b12-9+.
What are the key properties of 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 396.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 6439249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).