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

C26H29NO2 — CID 22045169

IUPAC(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCCCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C26H29NO2/c1-2-3-4-18-7-13-24-20(15-18)8-9-21-16-22(10-14-25(21)24)26(28)29-23-11-5-19(17-27)6-12-23/h5-6,8-9,11-12,18,22H,2-4,7,10,13-16H2,1H3
InChIKeySEBSFMPAVKYXSA-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.56
Rot. Bonds5

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

(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (PubChem CID 22045169) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
PubChem CID22045169
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCCCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C26H29NO2/c1-2-3-4-18-7-13-24-20(15-18)8-9-21-16-22(10-14-25(21)24)26(28)29-23-11-5-19(17-27)6-12-23/h5-6,8-9,11-12,18,22H,2-4,7,10,13-16H2,1H3
InChIKeySEBSFMPAVKYXSA-UHFFFAOYSA-N
XLogP5.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 22045121
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[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-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (CID 22045169) is (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is CCCCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1.
What is the InChIKey of (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The InChIKey is SEBSFMPAVKYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-2-3-4-18-7-13-24-20(15-18)8-9-21-16-22(10-14-25(21)24)26(28)29-23-11-5-19(17-27)6-12-23/h5-6,8-9,11-12,18,22H,2-4,7,10,13-16H2,1H3.
What are the key properties of (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
(4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 7-butyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 22045169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).