(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate

C24H37ClO2Si — CID 139687401

IUPAC(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate
SMILESCCCCC[Si]1(C)CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H37ClO2Si/c1-3-4-5-16-28(2)17-14-20(15-18-28)19-6-8-21(9-7-19)24(26)27-23-12-10-22(25)11-13-23/h10-13,19-21H,3-9,14-18H2,1-2H3
InChIKeyMAUXZEBOSJXKOQ-UHFFFAOYSA-N
MW421.10 g/mol
LogP7.73
Rot. Bonds7

About (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate

(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate (PubChem CID 139687401) has the molecular formula C24H37ClO2Si and a molecular weight of 421.10 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate
PubChem CID139687401
Molecular FormulaC24H37ClO2Si
Molecular Weight421.10 g/mol
Exact Mass420.23
IUPAC Name(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate
SMILESCCCCC[Si]1(C)CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H37ClO2Si/c1-3-4-5-16-28(2)17-14-20(15-18-28)19-6-8-21(9-7-19)24(26)27-23-12-10-22(25)11-13-23/h10-13,19-21H,3-9,14-18H2,1-2H3
InChIKeyMAUXZEBOSJXKOQ-UHFFFAOYSA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.10
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate
CID 154421083
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate (CID 139687401) is (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate is CCCCC[Si]1(C)CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate?
The InChIKey is MAUXZEBOSJXKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClO2Si/c1-3-4-5-16-28(2)17-14-20(15-18-28)19-6-8-21(9-7-19)24(26)27-23-12-10-22(25)11-13-23/h10-13,19-21H,3-9,14-18H2,1-2H3.
What are the key properties of (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate?
(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate has a molecular weight of 421.10 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).