1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene

C16H27NO10P2 — CID 58840403

IUPAC1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene
SMILESCOc1cc(C(C)OP(C)(=O)OC)c([N+](=O)[O-])cc1OCCCOP(C)(=O)OC
InChIInChI=1S/C16H27NO10P2/c1-12(27-29(6,21)24-4)13-10-15(22-2)16(11-14(13)17(18)19)25-8-7-9-26-28(5,20)23-3/h10-12H,7-9H2,1-6H3
InChIKeyZHOOVMQTYMCKEU-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.41
Rot. Bonds13

About 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene

1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene (PubChem CID 58840403) has the molecular formula C16H27NO10P2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene
PubChem CID58840403
Molecular FormulaC16H27NO10P2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene
SMILESCOc1cc(C(C)OP(C)(=O)OC)c([N+](=O)[O-])cc1OCCCOP(C)(=O)OC
InChIInChI=1S/C16H27NO10P2/c1-12(27-29(6,21)24-4)13-10-15(22-2)16(11-14(13)17(18)19)25-8-7-9-26-28(5,20)23-3/h10-12H,7-9H2,1-6H3
InChIKeyZHOOVMQTYMCKEU-UHFFFAOYSA-N
XLogP4.41
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene?
The IUPAC name of 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene (CID 58840403) is 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene.
What is the SMILES notation for 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene?
The canonical SMILES for 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene is COc1cc(C(C)OP(C)(=O)OC)c([N+](=O)[O-])cc1OCCCOP(C)(=O)OC.
What is the InChIKey of 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene?
The InChIKey is ZHOOVMQTYMCKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO10P2/c1-12(27-29(6,21)24-4)13-10-15(22-2)16(11-14(13)17(18)19)25-8-7-9-26-28(5,20)23-3/h10-12H,7-9H2,1-6H3.
What are the key properties of 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene?
1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene has a molecular weight of 455.34 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene is sourced from PubChem (CID 58840403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).