(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

C26H25F2NO2 — CID 139869399

IUPAC(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
SMILESC=CC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1
InChIInChI=1S/C26H25F2NO2/c1-2-16-3-6-19-12-20(8-7-18(19)11-16)25-23(27)13-21(14-24(25)28)26(30)31-22-9-4-17(15-29)5-10-22/h2,4-5,9-10,13-14,16,18-20H,1,3,6-8,11-12H2
InChIKeyYGOBNMFIPOBGMV-UHFFFAOYSA-N
MW421.49 g/mol
LogP6.54
Rot. Bonds4

About (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (PubChem CID 139869399) has the molecular formula C26H25F2NO2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
PubChem CID139869399
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
SMILESC=CC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1
InChIInChI=1S/C26H25F2NO2/c1-2-16-3-6-19-12-20(8-7-18(19)11-16)25-23(27)13-21(14-24(25)28)26(30)31-22-9-4-17(15-29)5-10-22/h2,4-5,9-10,13-14,16,18-20H,1,3,6-8,11-12H2
InChIKeyYGOBNMFIPOBGMV-UHFFFAOYSA-N
XLogP6.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 56.54
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-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The IUPAC name of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (CID 139869399) is (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is C=CC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1.
What is the InChIKey of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The InChIKey is YGOBNMFIPOBGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2/c1-2-16-3-6-19-12-20(8-7-18(19)11-16)25-23(27)13-21(14-24(25)28)26(30)31-22-9-4-17(15-29)5-10-22/h2,4-5,9-10,13-14,16,18-20H,1,3,6-8,11-12H2.
What are the key properties of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate has a molecular weight of 421.49 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is sourced from PubChem (CID 139869399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).