[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium

C26H22F5O3+ — CID 163515350

IUPAC[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])c1cc(C(=O)c2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F5O3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(29,30)31)9-18(10-17)24(32)19-11-21(27)13-22(28)12-19/h3-6,8-14,23H,7H2,1-2H3,(H,33,34)/p+1
InChIKeyDGFPMIWBNSXYHA-UHFFFAOYSA-O
MW477.45 g/mol
LogP6.26
Rot. Bonds7

About [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium

[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium (PubChem CID 163515350) has the molecular formula C26H22F5O3+ and a molecular weight of 477.45 g/mol. Its IUPAC name is [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium.

Molecular Properties

Compound Name[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
PubChem CID163515350
Molecular FormulaC26H22F5O3+
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC Name[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])c1cc(C(=O)c2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F5O3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(29,30)31)9-18(10-17)24(32)19-11-21(27)13-22(28)12-19/h3-6,8-14,23H,7H2,1-2H3,(H,33,34)/p+1
InChIKeyDGFPMIWBNSXYHA-UHFFFAOYSA-O
XLogP6.26
TPSA57.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The IUPAC name of [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium (CID 163515350) is [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium.
What is the SMILES notation for [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The canonical SMILES for [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium is CC(C)CC(C(=O)[OH2+])c1cc(C(=O)c2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The InChIKey is DGFPMIWBNSXYHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21F5O3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(29,30)31)9-18(10-17)24(32)19-11-21(27)13-22(28)12-19/h3-6,8-14,23H,7H2,1-2H3,(H,33,34)/p+1.
What are the key properties of [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium has a molecular weight of 477.45 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium is sourced from PubChem (CID 163515350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).