[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate

C24H30O6Si — CID 20716709

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC[Si](C)(C)OC)cc2)cc1
InChIInChI=1S/C24H30O6Si/c1-27-23(25)16-9-19-7-12-22(13-8-19)30-24(26)20-10-14-21(15-11-20)29-17-5-6-18-31(3,4)28-2/h7-16H,5-6,17-18H2,1-4H3/b16-9+
InChIKeyJVEVCTRGACQKGC-CXUHLZMHSA-N
MW442.58 g/mol
LogP5.10
Rot. Bonds11

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate (PubChem CID 20716709) has the molecular formula C24H30O6Si and a molecular weight of 442.58 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
PubChem CID20716709
Molecular FormulaC24H30O6Si
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC[Si](C)(C)OC)cc2)cc1
InChIInChI=1S/C24H30O6Si/c1-27-23(25)16-9-19-7-12-22(13-8-19)30-24(26)20-10-14-21(15-11-20)29-17-5-6-18-31(3,4)28-2/h7-16H,5-6,17-18H2,1-4H3/b16-9+
InChIKeyJVEVCTRGACQKGC-CXUHLZMHSA-N
XLogP5.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
CID 158937132
CID 158937132
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
(4-methoxyphenyl) 4-[6-[dimethoxy(methyl)silyl]hexoxy]benzoate
CID 101407909
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate (CID 20716709) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC[Si](C)(C)OC)cc2)cc1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate?
The InChIKey is JVEVCTRGACQKGC-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H30O6Si/c1-27-23(25)16-9-19-7-12-22(13-8-19)30-24(26)20-10-14-21(15-11-20)29-17-5-6-18-31(3,4)28-2/h7-16H,5-6,17-18H2,1-4H3/b16-9+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate has a molecular weight of 442.58 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate is sourced from PubChem (CID 20716709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).