(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone

C28H26F3NO2 — CID 129193008

IUPAC(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(=N/O)c3ccccc3C)cc21
InChIInChI=1S/C28H26F3NO2/c1-3-14-27(15-16-28(29,30)31)23-11-7-6-10-21(23)22-13-12-19(17-24(22)27)26(33)25(32-34)20-9-5-4-8-18(20)2/h4-13,17,34H,3,14-16H2,1-2H3/b32-25+
InChIKeyHJHCOJZMVXVTDT-WGPBWIAQSA-N
MW465.52 g/mol
LogP7.47
Rot. Bonds7

About (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone

(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone (PubChem CID 129193008) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone
PubChem CID129193008
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(=N/O)c3ccccc3C)cc21
InChIInChI=1S/C28H26F3NO2/c1-3-14-27(15-16-28(29,30)31)23-11-7-6-10-21(23)22-13-12-19(17-24(22)27)26(33)25(32-34)20-9-5-4-8-18(20)2/h4-13,17,34H,3,14-16H2,1-2H3/b32-25+
InChIKeyHJHCOJZMVXVTDT-WGPBWIAQSA-N
XLogP7.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Acenaphthylenedione, monooxime
CID 6791299
2-(Hydroxyimino)-1,2-dihydroacenaphthylen-1-one
CID 6399525
Acenaphthenedione, monooxime
CID 9603501
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 102307517
3H-Cyclopenta(a)phenanthrene-3,4,17-trione, 15,16-dihydro-, 17-(O-methyloxime)
CID 6506538
3,6-Ditert-butyl-2-(4-fluorophenyl)fluoren-9-one
CID 67048509
3,6-Ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one
CID 67048774
2-[(4-Methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 117671573
2-[(4-Acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124480
2-[(4-Acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124485
2-[(4-Acetylphenyl)methyl]-4-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124488

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone?
The IUPAC name of (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone (CID 129193008) is (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone.
What is the SMILES notation for (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone?
The canonical SMILES for (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone is CCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(=N/O)c3ccccc3C)cc21.
What is the InChIKey of (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone?
The InChIKey is HJHCOJZMVXVTDT-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-3-14-27(15-16-28(29,30)31)23-11-7-6-10-21(23)22-13-12-19(17-24(22)27)26(33)25(32-34)20-9-5-4-8-18(20)2/h4-13,17,34H,3,14-16H2,1-2H3/b32-25+.
What are the key properties of (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone?
(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone has a molecular weight of 465.52 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone is sourced from PubChem (CID 129193008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).