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

C24H25NO2 — CID 22045121

IUPAC(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C24H25NO2/c1-2-16-5-11-22-18(13-16)6-7-19-14-20(8-12-23(19)22)24(26)27-21-9-3-17(15-25)4-10-21/h3-4,6-7,9-10,16,20H,2,5,8,11-14H2,1H3
InChIKeyNQMWFOVHNKNYKT-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.78
Rot. Bonds3

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

(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (PubChem CID 22045121) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
PubChem CID22045121
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
SMILESCCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1
InChIInChI=1S/C24H25NO2/c1-2-16-5-11-22-18(13-16)6-7-19-14-20(8-12-23(19)22)24(26)27-21-9-3-17(15-25)4-10-21/h3-4,6-7,9-10,16,20H,2,5,8,11-14H2,1H3
InChIKeyNQMWFOVHNKNYKT-UHFFFAOYSA-N
XLogP4.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate (CID 22045121) is (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is CCC1CCc2c(ccc3c2CCC(C(=O)Oc2ccc(C#N)cc2)C3)C1.
What is the InChIKey of (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
The InChIKey is NQMWFOVHNKNYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-2-16-5-11-22-18(13-16)6-7-19-14-20(8-12-23(19)22)24(26)27-21-9-3-17(15-25)4-10-21/h3-4,6-7,9-10,16,20H,2,5,8,11-14H2,1H3.
What are the key properties of (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate?
(4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 7-ethyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 22045121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).