1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol

C77H111ClN4O20P2 — CID 163693864

IUPAC1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccccc1.CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.CP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C38H53N2O10P.C26H46O3.C7H7ClNO4P.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-46-31-38(47-30-33-19-16-15-17-20-33)32-48-51(45,49-36-25-21-34(22-26-36)39(41)42)50-37-27-23-35(24-28-37)40(43)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25;1-14(8,12)13-7-4-2-6(3-5-7)9(10)11;8-6-3-1-5(2-4-6)7(9)10/h15-17,19-28,38H,2-14,18,29-32H2,1H3;15-17,19-20,26-27H,2-14,18,21-24H2,1H3;2-5H,1H3;1-4,8H/t38-;26-;;/m10../s1
InChIKeyJVGUOHMHIAWJBY-FMQNHXARSA-N
MW1510.14 g/mol
LogP22.57
Rot. Bonds54

About 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol

1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol (PubChem CID 163693864) has the molecular formula C77H111ClN4O20P2 and a molecular weight of 1510.14 g/mol. Its IUPAC name is 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol.

Molecular Properties

Compound Name1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol
PubChem CID163693864
Molecular FormulaC77H111ClN4O20P2
Molecular Weight1510.14 g/mol
Exact Mass1508.70
IUPAC Name1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccccc1.CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.CP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C38H53N2O10P.C26H46O3.C7H7ClNO4P.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-46-31-38(47-30-33-19-16-15-17-20-33)32-48-51(45,49-36-25-21-34(22-26-36)39(41)42)50-37-27-23-35(24-28-37)40(43)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25;1-14(8,12)13-7-4-2-6(3-5-7)9(10)11;8-6-3-1-5(2-4-6)7(9)10/h15-17,19-28,38H,2-14,18,29-32H2,1H3;15-17,19-20,26-27H,2-14,18,21-24H2,1H3;2-5H,1H3;1-4,8H/t38-;26-;;/m10../s1
InChIKeyJVGUOHMHIAWJBY-FMQNHXARSA-N
XLogP22.57
TPSA321.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.14
LogP ≤ 522.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
didecyl (4-nitrophenyl) phosphate
CID 71347067
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
4-nitrophenol;1-nonoxynonane
CID 69294501
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197
[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
CID 10348190
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol?
The IUPAC name of 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol (CID 163693864) is 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol.
What is the SMILES notation for 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol?
The canonical SMILES for 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol is CCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccccc1.CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.CP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol?
The InChIKey is JVGUOHMHIAWJBY-FMQNHXARSA-N. The full InChI is InChI=1S/C38H53N2O10P.C26H46O3.C7H7ClNO4P.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-46-31-38(47-30-33-19-16-15-17-20-33)32-48-51(45,49-36-25-21-34(22-26-36)39(41)42)50-37-27-23-35(24-28-37)40(43)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25;1-14(8,12)13-7-4-2-6(3-5-7)9(10)11;8-6-3-1-5(2-4-6)7(9)10/h15-17,19-28,38H,2-14,18,29-32H2,1H3;15-17,19-20,26-27H,2-14,18,21-24H2,1H3;2-5H,1H3;1-4,8H/t38-;26-;;/m10../s1.
What are the key properties of 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol?
1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol has a molecular weight of 1510.14 g/mol, XLogP of 22.57, 54 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol is sourced from PubChem (CID 163693864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).