(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate

C28H33NO2 — CID 141032924

IUPAC(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCCCCC[C@H]1CCc2c(ccc3c2CC[C@H](C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C28H33NO2/c1-2-3-4-5-6-20-9-15-26-22(17-20)10-11-23-18-24(12-16-27(23)26)28(30)31-25-13-7-21(19-29)8-14-25/h7-8,10-11,13-14,20,24H,2-6,9,12,15-18H2,1H3/t20-,24-/m0/s1
InChIKeyPFIMAGHDPOYQQI-RDPSFJRHSA-N
MW415.58 g/mol
LogP6.34
Rot. Bonds7

About (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate

(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (PubChem CID 141032924) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
PubChem CID141032924
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCCCCC[C@H]1CCc2c(ccc3c2CC[C@H](C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C28H33NO2/c1-2-3-4-5-6-20-9-15-26-22(17-20)10-11-23-18-24(12-16-27(23)26)28(30)31-25-13-7-21(19-29)8-14-25/h7-8,10-11,13-14,20,24H,2-6,9,12,15-18H2,1H3/t20-,24-/m0/s1
InChIKeyPFIMAGHDPOYQQI-RDPSFJRHSA-N
XLogP6.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.34
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-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate with MolForge

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Related Compounds

(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 22045169
(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 22045121
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (CID 141032924) is (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is CCCCCC[C@H]1CCc2c(ccc3c2CC[C@H](C(=O)Oc2ccc(C#N)cc2)C3)C1.
What is the InChIKey of (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The InChIKey is PFIMAGHDPOYQQI-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H33NO2/c1-2-3-4-5-6-20-9-15-26-22(17-20)10-11-23-18-24(12-16-27(23)26)28(30)31-25-13-7-21(19-29)8-14-25/h7-8,10-11,13-14,20,24H,2-6,9,12,15-18H2,1H3/t20-,24-/m0/s1.
What are the key properties of (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 141032924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).