1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene

C21H20NO6P — CID 1208108

IUPAC1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene
SMILESCOc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20NO6P/c1-26-17-7-11-20(12-8-17)29(25,21-13-9-18(27-2)10-14-21)15-28-19-5-3-16(4-6-19)22(23)24/h3-14H,15H2,1-2H3
InChIKeyCMPSCTDTSWQWPC-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.96
Rot. Bonds8

About 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene

1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene (PubChem CID 1208108) has the molecular formula C21H20NO6P and a molecular weight of 413.37 g/mol. Its IUPAC name is 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene
PubChem CID1208108
Molecular FormulaC21H20NO6P
Molecular Weight413.37 g/mol
Exact Mass413.10
IUPAC Name1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene
SMILESCOc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20NO6P/c1-26-17-7-11-20(12-8-17)29(25,21-13-9-18(27-2)10-14-21)15-28-19-5-3-16(4-6-19)22(23)24/h3-14H,15H2,1-2H3
InChIKeyCMPSCTDTSWQWPC-UHFFFAOYSA-N
XLogP3.96
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene?
The IUPAC name of 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene (CID 1208108) is 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene?
The canonical SMILES for 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene is COc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene?
The InChIKey is CMPSCTDTSWQWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO6P/c1-26-17-7-11-20(12-8-17)29(25,21-13-9-18(27-2)10-14-21)15-28-19-5-3-16(4-6-19)22(23)24/h3-14H,15H2,1-2H3.
What are the key properties of 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene?
1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene has a molecular weight of 413.37 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methoxyphenyl)phosphorylmethoxy]-4-nitrobenzene is sourced from PubChem (CID 1208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).