5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran

C16H22NO7P — CID 85180320

IUPAC5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
SMILESCCOC1CC(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC)OC)=C(C)O1
InChIInChI=1S/C16H22NO7P/c1-5-23-15-10-14(12-6-8-13(9-7-12)17(18)19)16(11(2)24-15)25(20,21-3)22-4/h6-9,14-15H,5,10H2,1-4H3
InChIKeyJEFGQNQQLWNXQY-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.18
Rot. Bonds7

About 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran

5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran (PubChem CID 85180320) has the molecular formula C16H22NO7P and a molecular weight of 371.33 g/mol. Its IUPAC name is 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
PubChem CID85180320
Molecular FormulaC16H22NO7P
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
SMILESCCOC1CC(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC)OC)=C(C)O1
InChIInChI=1S/C16H22NO7P/c1-5-23-15-10-14(12-6-8-13(9-7-12)17(18)19)16(11(2)24-15)25(20,21-3)22-4/h6-9,14-15H,5,10H2,1-4H3
InChIKeyJEFGQNQQLWNXQY-UHFFFAOYSA-N
XLogP4.18
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 53391772
(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 102090932
(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran
CID 101062437
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran
CID 101486780
1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
CID 155539547
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060
(5S,7S)-7-ethoxy-1,3-dimethyl-5-phenyl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
CID 102263224
(4Z)-2-ethoxy-4-[(4-nitrophenyl)methylidene]oxolane
CID 24776865
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862

Frequently Asked Questions

What is the IUPAC name of 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran?
The IUPAC name of 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran (CID 85180320) is 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran is CCOC1CC(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC)OC)=C(C)O1.
What is the InChIKey of 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran?
The InChIKey is JEFGQNQQLWNXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO7P/c1-5-23-15-10-14(12-6-8-13(9-7-12)17(18)19)16(11(2)24-15)25(20,21-3)22-4/h6-9,14-15H,5,10H2,1-4H3.
What are the key properties of 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran?
5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran has a molecular weight of 371.33 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 85180320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).