(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate

C28H31F2NO2 — CID 20808076

IUPAC(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
SMILESCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CC[C@H]2C1
InChIInChI=1S/C28H31F2NO2/c1-2-3-4-18-5-8-21-14-22(10-9-20(21)13-18)27-25(29)15-23(16-26(27)30)28(32)33-24-11-6-19(17-31)7-12-24/h6-7,11-12,15-16,18,20-22H,2-5,8-10,13-14H2,1H3/t18-,20-,21+,22?/m0/s1
InChIKeyJVTCWNTXTCUTCE-WTBLGDFPSA-N
MW451.56 g/mol
LogP7.55
Rot. Bonds6

About (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate

(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate (PubChem CID 20808076) has the molecular formula C28H31F2NO2 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
PubChem CID20808076
Molecular FormulaC28H31F2NO2
Molecular Weight451.56 g/mol
Exact Mass451.23
IUPAC Name(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
SMILESCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CC[C@H]2C1
InChIInChI=1S/C28H31F2NO2/c1-2-3-4-18-5-8-21-14-22(10-9-20(21)13-18)27-25(29)15-23(16-26(27)30)28(32)33-24-11-6-19(17-31)7-12-24/h6-7,11-12,15-16,18,20-22H,2-5,8-10,13-14H2,1H3/t18-,20-,21+,22?/m0/s1
InChIKeyJVTCWNTXTCUTCE-WTBLGDFPSA-N
XLogP7.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate with MolForge

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Related Compounds

(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808019
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808016
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
CID 139869399
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
CID 139869885
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166
(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
CID 20808099
(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384224
3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
CID 141020406
(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-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?
The IUPAC name of (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) is (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-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-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate is CCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)cc4)cc3F)CC[C@H]2C1.
What is the InChIKey of (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?
The InChIKey is JVTCWNTXTCUTCE-WTBLGDFPSA-N. The full InChI is InChI=1S/C28H31F2NO2/c1-2-3-4-18-5-8-21-14-22(10-9-20(21)13-18)27-25(29)15-23(16-26(27)30)28(32)33-24-11-6-19(17-31)7-12-24/h6-7,11-12,15-16,18,20-22H,2-5,8-10,13-14H2,1H3/t18-,20-,21+,22?/m0/s1.
What are the key properties of (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?
(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate has a molecular weight of 451.56 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 20808076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).