1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene

C18H24NO4P — CID 67856737

IUPAC1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
SMILESCCCCCCOc1ccc(OP(N)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H24NO4P/c1-2-3-4-8-15-21-16-11-13-18(14-12-16)23-24(19,20)22-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15H2,1H3,(H2,19,20)
InChIKeyDDALVVAROOJAKL-UHFFFAOYSA-N
MW349.37 g/mol
LogP5.17
Rot. Bonds10

About 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene

1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene (PubChem CID 67856737) has the molecular formula C18H24NO4P and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene.

Molecular Properties

Compound Name1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
PubChem CID67856737
Molecular FormulaC18H24NO4P
Molecular Weight349.37 g/mol
Exact Mass349.14
IUPAC Name1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
SMILESCCCCCCOc1ccc(OP(N)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H24NO4P/c1-2-3-4-8-15-21-16-11-13-18(14-12-16)23-24(19,20)22-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15H2,1H3,(H2,19,20)
InChIKeyDDALVVAROOJAKL-UHFFFAOYSA-N
XLogP5.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate
CID 141042068
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
hexyl phenyl hydrogen phosphate
CID 66863526

Frequently Asked Questions

What is the IUPAC name of 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene?
The IUPAC name of 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene (CID 67856737) is 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene.
What is the SMILES notation for 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene?
The canonical SMILES for 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene is CCCCCCOc1ccc(OP(N)(=O)Oc2ccccc2)cc1.
What is the InChIKey of 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene?
The InChIKey is DDALVVAROOJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO4P/c1-2-3-4-8-15-21-16-11-13-18(14-12-16)23-24(19,20)22-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15H2,1H3,(H2,19,20).
What are the key properties of 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene?
1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene has a molecular weight of 349.37 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene is sourced from PubChem (CID 67856737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).