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

C46H36Cl2N2O8 — CID 139180906

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.O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/2C23H18ClNO4/c2*24-19-13-11-16(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/h2*1-14,20-21H,15H2/t2*20-/m11/s1
InChIKeyVARKMDWFUDCVKW-DKGNBFFWSA-N
MW815.71 g/mol
LogP10.16
Rot. Bonds16

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 139180906) has the molecular formula C46H36Cl2N2O8 and a molecular weight of 815.71 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 CID139180906
Molecular FormulaC46H36Cl2N2O8
Molecular Weight815.71 g/mol
Exact Mass814.18
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.O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/2C23H18ClNO4/c2*24-19-13-11-16(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/h2*1-14,20-21H,15H2/t2*20-/m11/s1
InChIKeyVARKMDWFUDCVKW-DKGNBFFWSA-N
XLogP10.16
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.71
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
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 139180906) 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.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 VARKMDWFUDCVKW-DKGNBFFWSA-N. The full InChI is InChI=1S/2C23H18ClNO4/c2*24-19-13-11-16(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/h2*1-14,20-21H,15H2/t2*20-/m11/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 815.71 g/mol, XLogP of 10.16, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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 139180906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).