1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane

C18H17ClNO5P — CID 144762749

IUPAC1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane
SMILESCC.O=[N+]([O-])c1ccc(OP(=O)(Cl)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C16H11ClNO5P.C2H6/c17-24(21,22-14-10-8-13(9-11-14)18(19)20)23-16-7-3-5-12-4-1-2-6-15(12)16;1-2/h1-11H;1-2H3
InChIKeyOZSMUWRKIAUNLQ-UHFFFAOYSA-N
MW393.76 g/mol
LogP6.58
Rot. Bonds5

About 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane

1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane (PubChem CID 144762749) has the molecular formula C18H17ClNO5P and a molecular weight of 393.76 g/mol. Its IUPAC name is 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane.

Molecular Properties

Compound Name1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane
PubChem CID144762749
Molecular FormulaC18H17ClNO5P
Molecular Weight393.76 g/mol
Exact Mass393.05
IUPAC Name1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane
SMILESCC.O=[N+]([O-])c1ccc(OP(=O)(Cl)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C16H11ClNO5P.C2H6/c17-24(21,22-14-10-8-13(9-11-14)18(19)20)23-16-7-3-5-12-4-1-2-6-15(12)16;1-2/h1-11H;1-2H3
InChIKeyOZSMUWRKIAUNLQ-UHFFFAOYSA-N
XLogP6.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.76
LogP ≤ 56.58
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

[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate
CID 175165447
N-methyl-N-[naphthalen-1-yloxy-(4-nitrophenoxy)phosphanyl]methanamine
CID 144592421
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
sodium naphthalen-1-yl phosphate
CID 22991747
N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenoxy)acetamide
CID 19174635
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
silver naphthalen-1-yl phosphate
CID 23471186
dicesium;naphthalen-1-yl phosphate
CID 139842203
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
(4-nitrophenyl) phosphate
CID 4686862
1-[chloro(naphthalen-1-ylperoxy)phosphoryl]peroxynaphthalene
CID 87221296

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane?
The IUPAC name of 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane (CID 144762749) is 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane.
What is the SMILES notation for 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane?
The canonical SMILES for 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane is CC.O=[N+]([O-])c1ccc(OP(=O)(Cl)Oc2cccc3ccccc23)cc1.
What is the InChIKey of 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane?
The InChIKey is OZSMUWRKIAUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClNO5P.C2H6/c17-24(21,22-14-10-8-13(9-11-14)18(19)20)23-16-7-3-5-12-4-1-2-6-15(12)16;1-2/h1-11H;1-2H3.
What are the key properties of 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane?
1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane has a molecular weight of 393.76 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane is sourced from PubChem (CID 144762749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).