methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate

C23H16F3NO5 — CID 162538491

IUPACmethyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1c(C(F)(F)F)cc(-c2ccccc2)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H16F3NO5/c1-32-22(29)19(28)13-17-18(23(24,25)26)12-16(14-8-4-2-5-9-14)20(21(17)27(30)31)15-10-6-3-7-11-15/h2-12H,13H2,1H3
InChIKeyAGFOXHVCKQCBKT-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.23
Rot. Bonds6

About methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate

methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate (PubChem CID 162538491) has the molecular formula C23H16F3NO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate
PubChem CID162538491
Molecular FormulaC23H16F3NO5
Molecular Weight443.38 g/mol
Exact Mass443.10
IUPAC Namemethyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1c(C(F)(F)F)cc(-c2ccccc2)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H16F3NO5/c1-32-22(29)19(28)13-17-18(23(24,25)26)12-16(14-8-4-2-5-9-14)20(21(17)27(30)31)15-10-6-3-7-11-15/h2-12H,13H2,1H3
InChIKeyAGFOXHVCKQCBKT-UHFFFAOYSA-N
XLogP5.23
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 21194600
(2-nitro-3,4,5-triphenylphenyl)phosphane
CID 19382090
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705
ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
CID 142017740
2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid
CID 87560501
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
4-nitro-2,3,5,6-tetraphenylphenol
CID 118436800
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 67958753

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate (CID 162538491) is methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate is COC(=O)C(=O)Cc1c(C(F)(F)F)cc(-c2ccccc2)c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The InChIKey is AGFOXHVCKQCBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO5/c1-32-22(29)19(28)13-17-18(23(24,25)26)12-16(14-8-4-2-5-9-14)20(21(17)27(30)31)15-10-6-3-7-11-15/h2-12H,13H2,1H3.
What are the key properties of methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate has a molecular weight of 443.38 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-nitro-3,4-diphenyl-6-(trifluoromethyl)phenyl]-2-oxopropanoate is sourced from PubChem (CID 162538491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).