diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate

C31H40NO6P — CID 24822338

IUPACdiethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccc(OP(=O)(OCC)OCC)cc3)cc2)cc1
InChIInChI=1S/C31H40NO6P/c1-4-7-8-9-10-11-24-35-29-20-16-26(17-21-29)25-12-14-27(15-13-25)31(33)32-28-18-22-30(23-19-28)38-39(34,36-5-2)37-6-3/h12-23H,4-11,24H2,1-3H3,(H,32,33)
InChIKeyCZNOOMSXOHLSPN-UHFFFAOYSA-N
MW553.64 g/mol
LogP8.91
Rot. Bonds17

About diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate

diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate (PubChem CID 24822338) has the molecular formula C31H40NO6P and a molecular weight of 553.64 g/mol. Its IUPAC name is diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate.

Molecular Properties

Compound Namediethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
PubChem CID24822338
Molecular FormulaC31H40NO6P
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Namediethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccc(OP(=O)(OCC)OCC)cc3)cc2)cc1
InChIInChI=1S/C31H40NO6P/c1-4-7-8-9-10-11-24-35-29-20-16-26(17-21-29)25-12-14-27(15-13-25)31(33)32-28-18-22-30(23-19-28)38-39(34,36-5-2)37-6-3/h12-23H,4-11,24H2,1-3H3,(H,32,33)
InChIKeyCZNOOMSXOHLSPN-UHFFFAOYSA-N
XLogP8.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
CID 24824364
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408

Frequently Asked Questions

What is the IUPAC name of diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate?
The IUPAC name of diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate (CID 24822338) is diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate.
What is the SMILES notation for diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate?
The canonical SMILES for diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccc(OP(=O)(OCC)OCC)cc3)cc2)cc1.
What is the InChIKey of diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate?
The InChIKey is CZNOOMSXOHLSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40NO6P/c1-4-7-8-9-10-11-24-35-29-20-16-26(17-21-29)25-12-14-27(15-13-25)31(33)32-28-18-22-30(23-19-28)38-39(34,36-5-2)37-6-3/h12-23H,4-11,24H2,1-3H3,(H,32,33).
What are the key properties of diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate?
diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate has a molecular weight of 553.64 g/mol, XLogP of 8.91, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate is sourced from PubChem (CID 24822338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).