cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate

C19H19NO4 — CID 166281988

IUPACcyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate
SMILESO=C(Oc1ccc(C(=O)c2cccnc2)cc1)OC1CCCCC1
InChIInChI=1S/C19H19NO4/c21-18(15-5-4-12-20-13-15)14-8-10-17(11-9-14)24-19(22)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2
InChIKeyMGJGIPBXQFHAGX-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.16
Rot. Bonds4

About cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate

cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate (PubChem CID 166281988) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate.

Molecular Properties

Compound Namecyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate
PubChem CID166281988
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namecyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate
SMILESO=C(Oc1ccc(C(=O)c2cccnc2)cc1)OC1CCCCC1
InChIInChI=1S/C19H19NO4/c21-18(15-5-4-12-20-13-15)14-8-10-17(11-9-14)24-19(22)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2
InChIKeyMGJGIPBXQFHAGX-UHFFFAOYSA-N
XLogP4.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate?
The IUPAC name of cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate (CID 166281988) is cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate.
What is the SMILES notation for cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate?
The canonical SMILES for cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate is O=C(Oc1ccc(C(=O)c2cccnc2)cc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate?
The InChIKey is MGJGIPBXQFHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-18(15-5-4-12-20-13-15)14-8-10-17(11-9-14)24-19(22)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2.
What are the key properties of cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate?
cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate has a molecular weight of 325.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate is sourced from PubChem (CID 166281988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).