(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one

C20H16Cl2F3NO3 — CID 56948559

IUPAC(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one
SMILESCO/N=C1/CCc2cc(C(=O)C[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H16Cl2F3NO3/c1-29-26-17-5-3-11-6-12(2-4-16(11)17)18(27)10-19(28,20(23,24)25)13-7-14(21)9-15(22)8-13/h2,4,6-9,28H,3,5,10H2,1H3/b26-17-/t19-/m1/s1
InChIKeyVODHGWUSHHNIDT-FDRCZSESSA-N
MW446.25 g/mol
LogP5.31
Rot. Bonds5

About (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one

(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one (PubChem CID 56948559) has the molecular formula C20H16Cl2F3NO3 and a molecular weight of 446.25 g/mol. Its IUPAC name is (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one
PubChem CID56948559
Molecular FormulaC20H16Cl2F3NO3
Molecular Weight446.25 g/mol
Exact Mass445.05
IUPAC Name(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one
SMILESCO/N=C1/CCc2cc(C(=O)C[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H16Cl2F3NO3/c1-29-26-17-5-3-11-6-12(2-4-16(11)17)18(27)10-19(28,20(23,24)25)13-7-14(21)9-15(22)8-13/h2,4,6-9,28H,3,5,10H2,1H3/b26-17-/t19-/m1/s1
InChIKeyVODHGWUSHHNIDT-FDRCZSESSA-N
XLogP5.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.25
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one?
The IUPAC name of (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one (CID 56948559) is (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one is CO/N=C1/CCc2cc(C(=O)C[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one?
The InChIKey is VODHGWUSHHNIDT-FDRCZSESSA-N. The full InChI is InChI=1S/C20H16Cl2F3NO3/c1-29-26-17-5-3-11-6-12(2-4-16(11)17)18(27)10-19(28,20(23,24)25)13-7-14(21)9-15(22)8-13/h2,4,6-9,28H,3,5,10H2,1H3/b26-17-/t19-/m1/s1.
What are the key properties of (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one?
(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one has a molecular weight of 446.25 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one is sourced from PubChem (CID 56948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).