ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate

C28H33ClO3Si — CID 10672397

IUPACethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate
SMILESCCOC(=O)C(CCCCCCl)Cc1ccccc1[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33ClO3Si/c1-2-32-28(30)24(15-6-5-13-21-29)22-23-14-11-12-20-27(23)33(31,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h3-4,7-12,14,16-20,24,31H,2,5-6,13,15,21-22H2,1H3
InChIKeyIANJKOOTUJBWHU-UHFFFAOYSA-N
MW481.11 g/mol
LogP4.17
Rot. Bonds12

About ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate

ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate (PubChem CID 10672397) has the molecular formula C28H33ClO3Si and a molecular weight of 481.11 g/mol. Its IUPAC name is ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate
PubChem CID10672397
Molecular FormulaC28H33ClO3Si
Molecular Weight481.11 g/mol
Exact Mass480.19
IUPAC Nameethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate
SMILESCCOC(=O)C(CCCCCCl)Cc1ccccc1[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33ClO3Si/c1-2-32-28(30)24(15-6-5-13-21-29)22-23-14-11-12-20-27(23)33(31,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h3-4,7-12,14,16-20,24,31H,2,5-6,13,15,21-22H2,1H3
InChIKeyIANJKOOTUJBWHU-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.11
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(cyclohexylmethyl)-3-[2-[hydroxy(diphenyl)silyl]phenyl]propanoate
CID 10743080
diethyl 2-[(2-phenylphenyl)methyl]hexanedioate
CID 15913968
O-ethyl 2-benzyl-6-chlorohexanethioate
CID 139621512
benzyl 2-decyldodecanoate
CID 129279401
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate
CID 19688453
benzyl 2-propyldecanoate
CID 175305414
ethyl 2-[tert-butyl(dimethyl)silyl]-2-triphenylsilylacetate
CID 10790158
2-methylpropyl 2-benzylicosanoate
CID 70480410
2-methyldecyl 2-benzyloctanoate
CID 138503923
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate?
The IUPAC name of ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate (CID 10672397) is ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate.
What is the SMILES notation for ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate?
The canonical SMILES for ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate is CCOC(=O)C(CCCCCCl)Cc1ccccc1[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate?
The InChIKey is IANJKOOTUJBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClO3Si/c1-2-32-28(30)24(15-6-5-13-21-29)22-23-14-11-12-20-27(23)33(31,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h3-4,7-12,14,16-20,24,31H,2,5-6,13,15,21-22H2,1H3.
What are the key properties of ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate?
ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate has a molecular weight of 481.11 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate is sourced from PubChem (CID 10672397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).