CID 54757589

C25H32FNO5 — CID 54757589

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1ccc(F)cc1
InChIInChI=1S/C25H32FNO5/c26-22-3-1-17(2-4-22)15-27-23(28)14-16-5-7-24(8-6-16)29-31-25(32-30-24)20-10-18-9-19(12-20)13-21(25)11-18/h1-4,16,18-21H,5-15H2,(H,27,28)
InChIKeyDJNWJVDIGUJNGW-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.78
Rot. Bonds4

About CID 54757589

CID 54757589 (PubChem CID 54757589) has the molecular formula C25H32FNO5 and a molecular weight of 445.53 g/mol.

Molecular Properties

Compound NameCID 54757589
PubChem CID54757589
Molecular FormulaC25H32FNO5
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1ccc(F)cc1
InChIInChI=1S/C25H32FNO5/c26-22-3-1-17(2-4-22)15-27-23(28)14-16-5-7-24(8-6-16)29-31-25(32-30-24)20-10-18-9-19(12-20)13-21(25)11-18/h1-4,16,18-21H,5-15H2,(H,27,28)
InChIKeyDJNWJVDIGUJNGW-UHFFFAOYSA-N
XLogP4.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 54757589?
The IUPAC name of CID 54757589 (CID 54757589) is not available.
What is the SMILES notation for CID 54757589?
The canonical SMILES for CID 54757589 is O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1ccc(F)cc1.
What is the InChIKey of CID 54757589?
The InChIKey is DJNWJVDIGUJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO5/c26-22-3-1-17(2-4-22)15-27-23(28)14-16-5-7-24(8-6-16)29-31-25(32-30-24)20-10-18-9-19(12-20)13-21(25)11-18/h1-4,16,18-21H,5-15H2,(H,27,28).
What are the key properties of CID 54757589?
CID 54757589 has a molecular weight of 445.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54757589 is sourced from PubChem (CID 54757589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).