2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione

C53H49F2NO6 — CID 161098700

IUPAC2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione
SMILESCC(C)C(=O)C(C(=O)Cc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C27H26O3.C26H23F2NO3/c1-19(2)26(29)25(23(28)18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27(30)22-16-10-5-11-17-22;1-16(2)24(30)23(26(32)29-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)25(31)18-13-14-20(27)21(28)15-18/h3-17,19,24-25H,18H2,1-2H3;3-16,22-23H,1-2H3,(H,29,32)
InChIKeyUIDGZINWLDNLMP-UHFFFAOYSA-N
MW833.97 g/mol
LogP10.72
Rot. Bonds17

About 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione

2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione (PubChem CID 161098700) has the molecular formula C53H49F2NO6 and a molecular weight of 833.97 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione
PubChem CID161098700
Molecular FormulaC53H49F2NO6
Molecular Weight833.97 g/mol
Exact Mass833.35
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione
SMILESCC(C)C(=O)C(C(=O)Cc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C27H26O3.C26H23F2NO3/c1-19(2)26(29)25(23(28)18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27(30)22-16-10-5-11-17-22;1-16(2)24(30)23(26(32)29-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)25(31)18-13-14-20(27)21(28)15-18/h3-17,19,24-25H,18H2,1-2H3;3-16,22-23H,1-2H3,(H,29,32)
InChIKeyUIDGZINWLDNLMP-UHFFFAOYSA-N
XLogP10.72
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.97
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
CID 159416440
2-[(1S)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 134842070
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 87267068
N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 163547929
2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 163978424
3-amino-1-(3,4-difluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116598880
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
CID 162674646
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877795

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione (CID 161098700) is 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione is CC(C)C(=O)C(C(=O)Cc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione?
The InChIKey is UIDGZINWLDNLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3.C26H23F2NO3/c1-19(2)26(29)25(23(28)18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27(30)22-16-10-5-11-17-22;1-16(2)24(30)23(26(32)29-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)25(31)18-13-14-20(27)21(28)15-18/h3-17,19,24-25H,18H2,1-2H3;3-16,22-23H,1-2H3,(H,29,32).
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione?
2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione has a molecular weight of 833.97 g/mol, XLogP of 10.72, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione is sourced from PubChem (CID 161098700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).