(octylamino) diphenyl phosphate

C20H28NO4P — CID 23023277

IUPAC(octylamino) diphenyl phosphate
SMILESCCCCCCCCNOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H28NO4P/c1-2-3-4-5-6-13-18-21-25-26(22,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21H,2-6,13,18H2,1H3
InChIKeyQELISPIFNWFWRK-UHFFFAOYSA-N
MW377.42 g/mol
LogP6.13
Rot. Bonds13

About (octylamino) diphenyl phosphate

(octylamino) diphenyl phosphate (PubChem CID 23023277) has the molecular formula C20H28NO4P and a molecular weight of 377.42 g/mol. Its IUPAC name is (octylamino) diphenyl phosphate.

Molecular Properties

Compound Name(octylamino) diphenyl phosphate
PubChem CID23023277
Molecular FormulaC20H28NO4P
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name(octylamino) diphenyl phosphate
SMILESCCCCCCCCNOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H28NO4P/c1-2-3-4-5-6-13-18-21-25-26(22,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21H,2-6,13,18H2,1H3
InChIKeyQELISPIFNWFWRK-UHFFFAOYSA-N
XLogP6.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
phenoxy(undecyl)phosphinic acid
CID 87383274
1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
CID 67856737
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
octadecyl phenyl phosphono phosphate
CID 174802974
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
dihexan-2-yl phenyl phosphate
CID 68798686
hexyl phenyl hydrogen phosphate
CID 66863526
pentoxybenzene;undecane
CID 174778179
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537

Frequently Asked Questions

What is the IUPAC name of (octylamino) diphenyl phosphate?
The IUPAC name of (octylamino) diphenyl phosphate (CID 23023277) is (octylamino) diphenyl phosphate.
What is the SMILES notation for (octylamino) diphenyl phosphate?
The canonical SMILES for (octylamino) diphenyl phosphate is CCCCCCCCNOP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (octylamino) diphenyl phosphate?
The InChIKey is QELISPIFNWFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO4P/c1-2-3-4-5-6-13-18-21-25-26(22,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21H,2-6,13,18H2,1H3.
What are the key properties of (octylamino) diphenyl phosphate?
(octylamino) diphenyl phosphate has a molecular weight of 377.42 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (octylamino) diphenyl phosphate is sourced from PubChem (CID 23023277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).