(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

C27H34FNO2 — CID 139868849

IUPAC(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC2CC(C3CCC(C(=O)Oc4ccc(C#N)cc4F)CC3)CCC2C1
InChIInChI=1S/C27H34FNO2/c1-2-3-18-4-6-24-16-23(12-11-22(24)14-18)20-7-9-21(10-8-20)27(30)31-26-13-5-19(17-29)15-25(26)28/h2-3,5,13,15,18,20-24H,4,6-12,14,16H2,1H3/b3-2+
InChIKeyRMVCIEXQHBYZQM-NSCUHMNNSA-N
MW423.57 g/mol
LogP6.82
Rot. Bonds4

About (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139868849) has the molecular formula C27H34FNO2 and a molecular weight of 423.57 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
PubChem CID139868849
Molecular FormulaC27H34FNO2
Molecular Weight423.57 g/mol
Exact Mass423.26
IUPAC Name(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC2CC(C3CCC(C(=O)Oc4ccc(C#N)cc4F)CC3)CCC2C1
InChIInChI=1S/C27H34FNO2/c1-2-3-18-4-6-24-16-23(12-11-22(24)14-18)20-7-9-21(10-8-20)27(30)31-26-13-5-19(17-29)15-25(26)28/h2-3,5,13,15,18,20-24H,4,6-12,14,16H2,1H3/b3-2+
InChIKeyRMVCIEXQHBYZQM-NSCUHMNNSA-N
XLogP6.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139868849) is (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/C1CCC2CC(C3CCC(C(=O)Oc4ccc(C#N)cc4F)CC3)CCC2C1.
What is the InChIKey of (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?
The InChIKey is RMVCIEXQHBYZQM-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H34FNO2/c1-2-3-18-4-6-24-16-23(12-11-22(24)14-18)20-7-9-21(10-8-20)27(30)31-26-13-5-19(17-29)15-25(26)28/h2-3,5,13,15,18,20-24H,4,6-12,14,16H2,1H3/b3-2+.
What are the key properties of (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?
(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 423.57 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139868849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).