2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene

C18H21ClNO5P — CID 42644752

IUPAC2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene
SMILESCCOP(=O)(OCC)C(C)(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClNO5P/c1-4-24-26(23,25-5-2)18(3,14-9-7-6-8-10-14)16-12-11-15(20(21)22)13-17(16)19/h6-13H,4-5H2,1-3H3
InChIKeyHBADEYWNYMYWHM-UHFFFAOYSA-N
MW397.80 g/mol
LogP5.78
Rot. Bonds8

About 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene

2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene (PubChem CID 42644752) has the molecular formula C18H21ClNO5P and a molecular weight of 397.80 g/mol. Its IUPAC name is 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene
PubChem CID42644752
Molecular FormulaC18H21ClNO5P
Molecular Weight397.80 g/mol
Exact Mass397.08
IUPAC Name2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene
SMILESCCOP(=O)(OCC)C(C)(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClNO5P/c1-4-24-26(23,25-5-2)18(3,14-9-7-6-8-10-14)16-12-11-15(20(21)22)13-17(16)19/h6-13H,4-5H2,1-3H3
InChIKeyHBADEYWNYMYWHM-UHFFFAOYSA-N
XLogP5.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.80
LogP ≤ 55.78
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

ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
CID 162718858
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
CID 10807370
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
1-diethoxyphosphoryl-N-hydroxy-1,1-diphenylpropan-2-imine oxide
CID 10068150
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90498003
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene (CID 42644752) is 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene is CCOP(=O)(OCC)C(C)(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene?
The InChIKey is HBADEYWNYMYWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClNO5P/c1-4-24-26(23,25-5-2)18(3,14-9-7-6-8-10-14)16-12-11-15(20(21)22)13-17(16)19/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene?
2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene has a molecular weight of 397.80 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-diethoxyphosphoryl-1-phenylethyl)-4-nitrobenzene is sourced from PubChem (CID 42644752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).