4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid

C19H20O3Si — CID 14605650

IUPAC4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
SMILESC[Si](C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H20O3Si/c1-23(2,3)17-6-4-5-16(13-17)18(20)12-9-14-7-10-15(11-8-14)19(21)22/h4-13H,1-3H3,(H,21,22)/b12-9+
InChIKeyQQFALZYARHMPPJ-FMIVXFBMSA-N
MW324.45 g/mol
LogP3.83
Rot. Bonds5

About 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid

4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid (PubChem CID 14605650) has the molecular formula C19H20O3Si and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
PubChem CID14605650
Molecular FormulaC19H20O3Si
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
SMILESC[Si](C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H20O3Si/c1-23(2,3)17-6-4-5-16(13-17)18(20)12-9-14-7-10-15(11-8-14)19(21)22/h4-13H,1-3H3,(H,21,22)/b12-9+
InChIKeyQQFALZYARHMPPJ-FMIVXFBMSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.83
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-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6439249
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid (CID 14605650) is 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid is C[Si](C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid?
The InChIKey is QQFALZYARHMPPJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20O3Si/c1-23(2,3)17-6-4-5-16(13-17)18(20)12-9-14-7-10-15(11-8-14)19(21)22/h4-13H,1-3H3,(H,21,22)/b12-9+.
What are the key properties of 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid?
4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid has a molecular weight of 324.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 14605650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).