(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

C21H24FNO4 — CID 57096609

IUPAC(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCC=CC1COC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C21H24FNO4/c1-2-3-14-12-25-21(26-13-14)16-6-4-15(5-7-16)20(24)27-18-9-8-17(11-23)19(22)10-18/h2-3,8-10,14-16,21H,4-7,12-13H2,1H3
InChIKeyVHBJNLWLTDOECB-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.97
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 57096609) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
PubChem CID57096609
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCC=CC1COC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C21H24FNO4/c1-2-3-14-12-25-21(26-13-14)16-6-4-15(5-7-16)20(24)27-18-9-8-17(11-23)19(22)10-18/h2-3,8-10,14-16,21H,4-7,12-13H2,1H3
InChIKeyVHBJNLWLTDOECB-UHFFFAOYSA-N
XLogP3.97
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (CID 57096609) is (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is CC=CC1COC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)OC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is VHBJNLWLTDOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-2-3-14-12-25-21(26-13-14)16-6-4-15(5-7-16)20(24)27-18-9-8-17(11-23)19(22)10-18/h2-3,8-10,14-16,21H,4-7,12-13H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57096609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).