(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate

C18H23NO3 — CID 19819438

IUPAC(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
SMILESCCCC1(C#N)CCC(OC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H23NO3/c1-3-10-18(13-19)11-8-16(9-12-18)22-17(20)14-4-6-15(21-2)7-5-14/h4-7,16H,3,8-12H2,1-2H3
InChIKeyXNDQZYIXHPZBBV-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.10
Rot. Bonds5

About (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate

(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate (PubChem CID 19819438) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
PubChem CID19819438
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
SMILESCCCC1(C#N)CCC(OC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H23NO3/c1-3-10-18(13-19)11-8-16(9-12-18)22-17(20)14-4-6-15(21-2)7-5-14/h4-7,16H,3,8-12H2,1-2H3
InChIKeyXNDQZYIXHPZBBV-UHFFFAOYSA-N
XLogP4.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate?
The IUPAC name of (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate (CID 19819438) is (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate.
What is the SMILES notation for (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate?
The canonical SMILES for (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate is CCCC1(C#N)CCC(OC(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate?
The InChIKey is XNDQZYIXHPZBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-10-18(13-19)11-8-16(9-12-18)22-17(20)14-4-6-15(21-2)7-5-14/h4-7,16H,3,8-12H2,1-2H3.
What are the key properties of (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate?
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate has a molecular weight of 301.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-propylcyclohexyl) 4-methoxybenzoate is sourced from PubChem (CID 19819438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).