2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

C23H18ClNO4 — CID 25212831

IUPAC2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-13-11-16(12-14-19)20(15-25(28)29)21(22(26)17-7-3-1-4-8-17)23(27)18-9-5-2-6-10-18/h1-14,20-21H,15H2/t20-/m1/s1
InChIKeyHAGAMNBGHLCOPZ-HXUWFJFHSA-N
MW407.85 g/mol
LogP5.08
Rot. Bonds8

About 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 25212831) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID25212831
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-13-11-16(12-14-19)20(15-25(28)29)21(22(26)17-7-3-1-4-8-17)23(27)18-9-5-2-6-10-18/h1-14,20-21H,15H2/t20-/m1/s1
InChIKeyHAGAMNBGHLCOPZ-HXUWFJFHSA-N
XLogP5.08
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.08
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-[(1S)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
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
(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
CID 46868155
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 25212831) is 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is HAGAMNBGHLCOPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-19-13-11-16(12-14-19)20(15-25(28)29)21(22(26)17-7-3-1-4-8-17)23(27)18-9-5-2-6-10-18/h1-14,20-21H,15H2/t20-/m1/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 407.85 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 25212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).