[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate

C30H41NO3Si — CID 139605421

IUPAC[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C#N)C[C@@H]3CC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C30H41NO3Si/c1-5-6-7-8-9-10-20-33-27-15-11-24(12-16-27)29(32)34-28-17-13-25(14-18-28)30(23-31)22-26(30)19-21-35(2,3)4/h11-18,26H,5-10,19-22H2,1-4H3/t26-,30+/m0/s1
InChIKeyMKSBNIJYIKZGNS-FREGXXQWSA-N
MW491.75 g/mol
LogP8.15
Rot. Bonds14

About [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate

[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate (PubChem CID 139605421) has the molecular formula C30H41NO3Si and a molecular weight of 491.75 g/mol. Its IUPAC name is [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
PubChem CID139605421
Molecular FormulaC30H41NO3Si
Molecular Weight491.75 g/mol
Exact Mass491.29
IUPAC Name[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C#N)C[C@@H]3CC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C30H41NO3Si/c1-5-6-7-8-9-10-20-33-27-15-11-24(12-16-27)29(32)34-28-17-13-25(14-18-28)30(23-31)22-26(30)19-21-35(2,3)4/h11-18,26H,5-10,19-22H2,1-4H3/t26-,30+/m0/s1
InChIKeyMKSBNIJYIKZGNS-FREGXXQWSA-N
XLogP8.15
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[4-[(1S,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 15733987
[4-[(2S)-2-propoxypropanoyl]oxyphenyl] 4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]benzoate
CID 139607521
[4-[(1R,2S)-1-cyano-2-hexylcyclopropyl]phenyl] 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 15733993
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
CID 102277743
CID 102277743
CID 102074904
CID 102074904

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate (CID 139605421) is [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C#N)C[C@@H]3CC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate?
The InChIKey is MKSBNIJYIKZGNS-FREGXXQWSA-N. The full InChI is InChI=1S/C30H41NO3Si/c1-5-6-7-8-9-10-20-33-27-15-11-24(12-16-27)29(32)34-28-17-13-25(14-18-28)30(23-31)22-26(30)19-21-35(2,3)4/h11-18,26H,5-10,19-22H2,1-4H3/t26-,30+/m0/s1.
What are the key properties of [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate?
[4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate has a molecular weight of 491.75 g/mol, XLogP of 8.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R)-1-cyano-2-(2-trimethylsilylethyl)cyclopropyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 139605421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).