[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate

C37H50F2O6Si2 — CID 58679640

IUPAC[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCC[Si](C)(C)O[Si](C)(C)C)cc3)cc2)c(F)c1F
InChIInChI=1S/C37H50F2O6Si2/c1-8-9-12-25-42-33-24-23-32(34(38)35(33)39)28-15-17-29(18-16-28)37(41)44-31-21-19-30(20-22-31)36(40)43-27(2)14-11-10-13-26-47(6,7)45-46(3,4)5/h15-24,27H,8-14,25-26H2,1-7H3/t27-/m1/s1
InChIKeyCRKYSWDZGAFRGW-HHHXNRCGSA-N
MW684.97 g/mol
LogP10.58
Rot. Bonds18

About [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate

[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate (PubChem CID 58679640) has the molecular formula C37H50F2O6Si2 and a molecular weight of 684.97 g/mol. Its IUPAC name is [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
PubChem CID58679640
Molecular FormulaC37H50F2O6Si2
Molecular Weight684.97 g/mol
Exact Mass684.31
IUPAC Name[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCC[Si](C)(C)O[Si](C)(C)C)cc3)cc2)c(F)c1F
InChIInChI=1S/C37H50F2O6Si2/c1-8-9-12-25-42-33-24-23-32(34(38)35(33)39)28-15-17-29(18-16-28)37(41)44-31-21-19-30(20-22-31)36(40)43-27(2)14-11-10-13-26-47(6,7)45-46(3,4)5/h15-24,27H,8-14,25-26H2,1-7H3/t27-/m1/s1
InChIKeyCRKYSWDZGAFRGW-HHHXNRCGSA-N
XLogP10.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 510.58
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The IUPAC name of [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate (CID 58679640) is [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The canonical SMILES for [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate is CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCC[Si](C)(C)O[Si](C)(C)C)cc3)cc2)c(F)c1F.
What is the InChIKey of [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
The InChIKey is CRKYSWDZGAFRGW-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H50F2O6Si2/c1-8-9-12-25-42-33-24-23-32(34(38)35(33)39)28-15-17-29(18-16-28)37(41)44-31-21-19-30(20-22-31)36(40)43-27(2)14-11-10-13-26-47(6,7)45-46(3,4)5/h15-24,27H,8-14,25-26H2,1-7H3/t27-/m1/s1.
What are the key properties of [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate?
[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate has a molecular weight of 684.97 g/mol, XLogP of 10.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate is sourced from PubChem (CID 58679640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).