2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

C23H18FNO4 — CID 122399199

IUPAC2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C23H18FNO4/c24-20-14-8-7-13-18(20)19(15-25(28)29)21(22(26)16-9-3-1-4-10-16)23(27)17-11-5-2-6-12-17/h1-14,19,21H,15H2
InChIKeyONDYKASKCCUQCX-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.57
Rot. Bonds8

About 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 122399199) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID122399199
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C23H18FNO4/c24-20-14-8-7-13-18(20)19(15-25(28)29)21(22(26)16-9-3-1-4-10-16)23(27)17-11-5-2-6-12-17/h1-14,19,21H,15H2
InChIKeyONDYKASKCCUQCX-UHFFFAOYSA-N
XLogP4.57
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
CID 177421056
2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 70169531
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 122399199) is 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)C(C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is ONDYKASKCCUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4/c24-20-14-8-7-13-18(20)19(15-25(28)29)21(22(26)16-9-3-1-4-10-16)23(27)17-11-5-2-6-12-17/h1-14,19,21H,15H2.
What are the key properties of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 391.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 122399199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).