(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

C29H32F3NO2 — CID 20808019

IUPAC(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
SMILESCCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CC[C@H]2C1
InChIInChI=1S/C29H32F3NO2/c1-2-3-4-5-18-6-7-20-13-21(9-8-19(20)12-18)28-26(31)14-23(15-27(28)32)29(34)35-24-11-10-22(17-33)25(30)16-24/h10-11,14-16,18-21H,2-9,12-13H2,1H3/t18-,19-,20+,21?/m0/s1
InChIKeyVDDMSAXBDMEEIM-CBQMWWCCSA-N
MW483.57 g/mol
LogP8.08
Rot. Bonds7

About (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

(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 (PubChem CID 20808019) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20808019
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(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
SMILESCCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CC[C@H]2C1
InChIInChI=1S/C29H32F3NO2/c1-2-3-4-5-18-6-7-20-13-21(9-8-19(20)12-18)28-26(31)14-23(15-27(28)32)29(34)35-24-11-10-22(17-33)25(30)16-24/h10-11,14-16,18-21H,2-9,12-13H2,1H3/t18-,19-,20+,21?/m0/s1
InChIKeyVDDMSAXBDMEEIM-CBQMWWCCSA-N
XLogP8.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808076
(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-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
CID 141020406
(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139869452
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is VDDMSAXBDMEEIM-CBQMWWCCSA-N. The full InChI is InChI=1S/C29H32F3NO2/c1-2-3-4-5-18-6-7-20-13-21(9-8-19(20)12-18)28-26(31)14-23(15-27(28)32)29(34)35-24-11-10-22(17-33)25(30)16-24/h10-11,14-16,18-21H,2-9,12-13H2,1H3/t18-,19-,20+,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.57 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20808019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).