1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene

C20H17ClNO5P — CID 102086867

IUPAC1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H17ClNO5P/c21-17-13-11-16(12-14-17)20(15-22(23)24)28(25,26-18-7-3-1-4-8-18)27-19-9-5-2-6-10-19/h1-14,20H,15H2/t20-/m1/s1
InChIKeyKBIWKLXEUNKPAL-HXUWFJFHSA-N
MW417.79 g/mol
LogP6.01
Rot. Bonds8

About 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene

1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene (PubChem CID 102086867) has the molecular formula C20H17ClNO5P and a molecular weight of 417.79 g/mol. Its IUPAC name is 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
PubChem CID102086867
Molecular FormulaC20H17ClNO5P
Molecular Weight417.79 g/mol
Exact Mass417.05
IUPAC Name1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H17ClNO5P/c21-17-13-11-16(12-14-17)20(15-22(23)24)28(25,26-18-7-3-1-4-8-18)27-19-9-5-2-6-10-19/h1-14,20H,15H2/t20-/m1/s1
InChIKeyKBIWKLXEUNKPAL-HXUWFJFHSA-N
XLogP6.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.79
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
CID 53359289
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
(4-chlorophenyl) phenyl phosphate
CID 71363636
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
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
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
CID 101458057

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene?
The IUPAC name of 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene (CID 102086867) is 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene.
What is the SMILES notation for 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene?
The canonical SMILES for 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene is O=[N+]([O-])C[C@H](c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene?
The InChIKey is KBIWKLXEUNKPAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClNO5P/c21-17-13-11-16(12-14-17)20(15-22(23)24)28(25,26-18-7-3-1-4-8-18)27-19-9-5-2-6-10-19/h1-14,20H,15H2/t20-/m1/s1.
What are the key properties of 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene?
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene has a molecular weight of 417.79 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene is sourced from PubChem (CID 102086867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).