diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate

C22H26Br2N2O12 — CID 7158796

IUPACdiethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Br)c1cc([C@H](Br)C(C(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26Br2N2O12/c1-5-35-19(27)15(20(28)36-6-2)17(23)11-9-12(14(26(33)34)10-13(11)25(31)32)18(24)16(21(29)37-7-3)22(30)38-8-4/h9-10,15-18H,5-8H2,1-4H3/t17-,18+
InChIKeyVGQOQMCXIUVLCR-HDICACEKSA-N
MW670.26 g/mol
LogP3.86
Rot. Bonds14

About diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate

diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate (PubChem CID 7158796) has the molecular formula C22H26Br2N2O12 and a molecular weight of 670.26 g/mol. Its IUPAC name is diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
PubChem CID7158796
Molecular FormulaC22H26Br2N2O12
Molecular Weight670.26 g/mol
Exact Mass667.99
IUPAC Namediethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Br)c1cc([C@H](Br)C(C(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26Br2N2O12/c1-5-35-19(27)15(20(28)36-6-2)17(23)11-9-12(14(26(33)34)10-13(11)25(31)32)18(24)16(21(29)37-7-3)22(30)38-8-4/h9-10,15-18H,5-8H2,1-4H3/t17-,18+
InChIKeyVGQOQMCXIUVLCR-HDICACEKSA-N
XLogP3.86
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
CID 22222573
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433
2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate (CID 7158796) is diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](Br)c1cc([C@H](Br)C(C(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate?
The InChIKey is VGQOQMCXIUVLCR-HDICACEKSA-N. The full InChI is InChI=1S/C22H26Br2N2O12/c1-5-35-19(27)15(20(28)36-6-2)17(23)11-9-12(14(26(33)34)10-13(11)25(31)32)18(24)16(21(29)37-7-3)22(30)38-8-4/h9-10,15-18H,5-8H2,1-4H3/t17-,18+.
What are the key properties of diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate?
diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate has a molecular weight of 670.26 g/mol, XLogP of 3.86, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate is sourced from PubChem (CID 7158796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).