4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde

C20H16NO6P — CID 164853783

IUPAC4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16NO6P/c1-26-19-12-15(14-22)18(21(23)24)13-20(19)27-28(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyPWHLFFQZDXYHNU-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.72
Rot. Bonds7

About 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde

4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde (PubChem CID 164853783) has the molecular formula C20H16NO6P and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde
PubChem CID164853783
Molecular FormulaC20H16NO6P
Molecular Weight397.32 g/mol
Exact Mass397.07
IUPAC Name4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16NO6P/c1-26-19-12-15(14-22)18(21(23)24)13-20(19)27-28(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyPWHLFFQZDXYHNU-UHFFFAOYSA-N
XLogP3.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde (CID 164853783) is 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is PWHLFFQZDXYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO6P/c1-26-19-12-15(14-22)18(21(23)24)13-20(19)27-28(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde?
4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 397.32 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 164853783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).