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

C28H33NO2 — CID 22384978

IUPAC(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESCCCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)CCC2C1
InChIInChI=1S/C28H33NO2/c1-2-3-4-20-5-8-26-18-25(14-13-24(26)17-20)22-9-11-23(12-10-22)28(30)31-27-15-6-21(19-29)7-16-27/h6-7,9-12,15-16,20,24-26H,2-5,8,13-14,17-18H2,1H3
InChIKeyWMFYPHSBOKBMRZ-UHFFFAOYSA-N
MW415.58 g/mol
LogP7.27
Rot. Bonds6

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

(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 22384978) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
PubChem CID22384978
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESCCCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)CCC2C1
InChIInChI=1S/C28H33NO2/c1-2-3-4-20-5-8-26-18-25(14-13-24(26)17-20)22-9-11-23(12-10-22)28(30)31-27-15-6-21(19-29)7-16-27/h6-7,9-12,15-16,20,24-26H,2-5,8,13-14,17-18H2,1H3
InChIKeyWMFYPHSBOKBMRZ-UHFFFAOYSA-N
XLogP7.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808076
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
CID 71413822
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868258
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 22384978) is (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is CCCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)CCC2C1.
What is the InChIKey of (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The InChIKey is WMFYPHSBOKBMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-2-3-4-20-5-8-26-18-25(14-13-24(26)17-20)22-9-11-23(12-10-22)28(30)31-27-15-6-21(19-29)7-16-27/h6-7,9-12,15-16,20,24-26H,2-5,8,13-14,17-18H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 415.58 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 22384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).