[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate

C37H55NO7 — CID 11490543

IUPAC[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C37H55NO7/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-33(44-36(39)31-24-26-32(27-25-31)38(40)41)35(42-28-30-21-18-17-19-22-30)34-29-43-37(5-2,6-3)45-34/h17-19,21-22,24-27,33-35H,4-16,20,23,28-29H2,1-3H3/t33-,34-,35-/m1/s1
InChIKeyLDFNBZNABUEDTK-YAFWASLJSA-N
MW625.85 g/mol
LogP9.73
Rot. Bonds23

About [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate

[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate (PubChem CID 11490543) has the molecular formula C37H55NO7 and a molecular weight of 625.85 g/mol. Its IUPAC name is [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
PubChem CID11490543
Molecular FormulaC37H55NO7
Molecular Weight625.85 g/mol
Exact Mass625.40
IUPAC Name[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C37H55NO7/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-33(44-36(39)31-24-26-32(27-25-31)38(40)41)35(42-28-30-21-18-17-19-22-30)34-29-43-37(5-2,6-3)45-34/h17-19,21-22,24-27,33-35H,4-16,20,23,28-29H2,1-3H3/t33-,34-,35-/m1/s1
InChIKeyLDFNBZNABUEDTK-YAFWASLJSA-N
XLogP9.73
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropane-1,2-diol
CID 72708076
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one
CID 11363408
[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
CID 24767032
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate
CID 10651465
4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid
CID 130238229
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate (CID 11490543) is [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate is CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1.
What is the InChIKey of [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate?
The InChIKey is LDFNBZNABUEDTK-YAFWASLJSA-N. The full InChI is InChI=1S/C37H55NO7/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-33(44-36(39)31-24-26-32(27-25-31)38(40)41)35(42-28-30-21-18-17-19-22-30)34-29-43-37(5-2,6-3)45-34/h17-19,21-22,24-27,33-35H,4-16,20,23,28-29H2,1-3H3/t33-,34-,35-/m1/s1.
What are the key properties of [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate?
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate has a molecular weight of 625.85 g/mol, XLogP of 9.73, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 11490543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).