(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile

C36H40F5NO3 — CID 88985849

IUPAC(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile
SMILESCCC1C2CCC3=CC4(CCC3=C2[C@@H](c2ccc(C#C/C=C\C#N)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F)OCC(C)(C)CO4
InChIInChI=1S/C36H40F5NO3/c1-5-29-27-15-14-25-19-34(44-21-32(2,3)22-45-34)17-16-26(25)30(27)28(20-33(29,4)31(43)35(37,38)36(39,40)41)24-12-10-23(11-13-24)9-7-6-8-18-42/h6,8,10-13,19,27-29,31,43H,5,14-17,20-22H2,1-4H3/b8-6-/t27?,28-,29?,31?,33?/m1/s1
InChIKeyBNIGHLQVXLBKMP-IKRVRXBKSA-N
MW629.71 g/mol
LogP8.39
Rot. Bonds4

About (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile

(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile (PubChem CID 88985849) has the molecular formula C36H40F5NO3 and a molecular weight of 629.71 g/mol. Its IUPAC name is (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile.

Molecular Properties

Compound Name(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile
PubChem CID88985849
Molecular FormulaC36H40F5NO3
Molecular Weight629.71 g/mol
Exact Mass629.29
IUPAC Name(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile
SMILESCCC1C2CCC3=CC4(CCC3=C2[C@@H](c2ccc(C#C/C=C\C#N)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F)OCC(C)(C)CO4
InChIInChI=1S/C36H40F5NO3/c1-5-29-27-15-14-25-19-34(44-21-32(2,3)22-45-34)17-16-26(25)30(27)28(20-33(29,4)31(43)35(37,38)36(39,40)41)24-12-10-23(11-13-24)9-7-6-8-18-42/h6,8,10-13,19,27-29,31,43H,5,14-17,20-22H2,1-4H3/b8-6-/t27?,28-,29?,31?,33?/m1/s1
InChIKeyBNIGHLQVXLBKMP-IKRVRXBKSA-N
XLogP8.39
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile?
The IUPAC name of (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile (CID 88985849) is (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile.
What is the SMILES notation for (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile?
The canonical SMILES for (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile is CCC1C2CCC3=CC4(CCC3=C2[C@@H](c2ccc(C#C/C=C\C#N)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F)OCC(C)(C)CO4.
What is the InChIKey of (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile?
The InChIKey is BNIGHLQVXLBKMP-IKRVRXBKSA-N. The full InChI is InChI=1S/C36H40F5NO3/c1-5-29-27-15-14-25-19-34(44-21-32(2,3)22-45-34)17-16-26(25)30(27)28(20-33(29,4)31(43)35(37,38)36(39,40)41)24-12-10-23(11-13-24)9-7-6-8-18-42/h6,8,10-13,19,27-29,31,43H,5,14-17,20-22H2,1-4H3/b8-6-/t27?,28-,29?,31?,33?/m1/s1.
What are the key properties of (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile?
(Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile has a molecular weight of 629.71 g/mol, XLogP of 8.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[4-[(4R)-1-ethyl-2,5',5'-trimethyl-2-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)spiro[1,3,4,5,6,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxane]-4-yl]phenyl]pent-2-en-4-ynenitrile is sourced from PubChem (CID 88985849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).