[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate

C19H20N2O6 — CID 44726304

IUPAC[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
SMILESCCC(c1ccccc1)[C@@H](CC)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-3-17(13-8-6-5-7-9-13)18(4-2)27-19(22)14-10-15(20(23)24)12-16(11-14)21(25)26/h5-12,17-18H,3-4H2,1-2H3/t17?,18-/m1/s1
InChIKeyOMFJGVXCJITUOQ-QRWMCTBCSA-N
MW372.38 g/mol
LogP4.63
Rot. Bonds8

About [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate

[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate (PubChem CID 44726304) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
PubChem CID44726304
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
SMILESCCC(c1ccccc1)[C@@H](CC)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-3-17(13-8-6-5-7-9-13)18(4-2)27-19(22)14-10-15(20(23)24)12-16(11-14)21(25)26/h5-12,17-18H,3-4H2,1-2H3/t17?,18-/m1/s1
InChIKeyOMFJGVXCJITUOQ-QRWMCTBCSA-N
XLogP4.63
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
CID 2794109
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CID 55313095
[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
CID 2129971
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
CID 87094828
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
CID 12723173
2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
CID 545685
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate (CID 44726304) is [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate is CCC(c1ccccc1)[C@@H](CC)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate?
The InChIKey is OMFJGVXCJITUOQ-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-3-17(13-8-6-5-7-9-13)18(4-2)27-19(22)14-10-15(20(23)24)12-16(11-14)21(25)26/h5-12,17-18H,3-4H2,1-2H3/t17?,18-/m1/s1.
What are the key properties of [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate?
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 44726304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).