(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate

C21H31ClO2Si — CID 154421083

IUPAC(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate
SMILESCCC[SiH]1CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H31ClO2Si/c1-2-13-25-14-11-17(12-15-25)16-3-5-18(6-4-16)21(23)24-20-9-7-19(22)8-10-20/h7-10,16-18,25H,2-6,11-15H2,1H3
InChIKeyKRYXUNVUGLXNMG-UHFFFAOYSA-N
MW379.02 g/mol
LogP6.10
Rot. Bonds5

About (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate

(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate (PubChem CID 154421083) has the molecular formula C21H31ClO2Si and a molecular weight of 379.02 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate
PubChem CID154421083
Molecular FormulaC21H31ClO2Si
Molecular Weight379.02 g/mol
Exact Mass378.18
IUPAC Name(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate
SMILESCCC[SiH]1CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H31ClO2Si/c1-2-13-25-14-11-17(12-15-25)16-3-5-18(6-4-16)21(23)24-20-9-7-19(22)8-10-20/h7-10,16-18,25H,2-6,11-15H2,1H3
InChIKeyKRYXUNVUGLXNMG-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.02
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate
CID 139687401
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868966
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate (CID 154421083) is (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate is CCC[SiH]1CCC(C2CCC(C(=O)Oc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate?
The InChIKey is KRYXUNVUGLXNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO2Si/c1-2-13-25-14-11-17(12-15-25)16-3-5-18(6-4-16)21(23)24-20-9-7-19(22)8-10-20/h7-10,16-18,25H,2-6,11-15H2,1H3.
What are the key properties of (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate?
(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate has a molecular weight of 379.02 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 154421083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).