CID 59171975

C26H32F5O — CID 59171975

IUPAC—
SMILESCC1CC[C](C2CC[C](C3CC[C](C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C26H32F5O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-16,18,20H,2-13H2,1H3
InChIKeyGZKJJWHPUHGLGX-UHFFFAOYSA-N
MW455.53 g/mol
LogP8.39
Rot. Bonds5

About CID 59171975

CID 59171975 (PubChem CID 59171975) has the molecular formula C26H32F5O and a molecular weight of 455.53 g/mol.

Molecular Properties

Compound NameCID 59171975
PubChem CID59171975
Molecular FormulaC26H32F5O
Molecular Weight455.53 g/mol
Exact Mass455.24
IUPAC Name—
SMILESCC1CC[C](C2CC[C](C3CC[C](C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C26H32F5O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-16,18,20H,2-13H2,1H3
InChIKeyGZKJJWHPUHGLGX-UHFFFAOYSA-N
XLogP8.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59171975?
The IUPAC name of CID 59171975 (CID 59171975) is not available.
What is the SMILES notation for CID 59171975?
The canonical SMILES for CID 59171975 is CC1CC[C](C2CC[C](C3CC[C](C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of CID 59171975?
The InChIKey is GZKJJWHPUHGLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-16,18,20H,2-13H2,1H3.
What are the key properties of CID 59171975?
CID 59171975 has a molecular weight of 455.53 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59171975 is sourced from PubChem (CID 59171975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).