5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate

C27H26N2O10 — CID 102075977

IUPAC5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
SMILES[2H]C([2H])(OC(=O)CCCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H26N2O10/c1-36-24-14-21(23(29(34)35)15-25(24)37-2)17-39-27(31)10-6-9-26(30)38-16-20-12-11-19(13-22(20)28(32)33)18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,16-17H2,1-2H3/i16D2
InChIKeyRSSHZBMZLNJQNZ-BPPAMHLBSA-N
MW540.52 g/mol
LogP5.14
Rot. Bonds13

About 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate

5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate (PubChem CID 102075977) has the molecular formula C27H26N2O10 and a molecular weight of 540.52 g/mol. Its IUPAC name is 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
PubChem CID102075977
Molecular FormulaC27H26N2O10
Molecular Weight540.52 g/mol
Exact Mass540.17
IUPAC Name5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
SMILES[2H]C([2H])(OC(=O)CCCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H26N2O10/c1-36-24-14-21(23(29(34)35)15-25(24)37-2)17-39-27(31)10-6-9-26(30)38-16-20-12-11-19(13-22(20)28(32)33)18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,16-17H2,1-2H3/i16D2
InChIKeyRSSHZBMZLNJQNZ-BPPAMHLBSA-N
XLogP5.14
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate
CID 102374976
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
CID 140565227
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
CID 3599416
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
CID 163768257
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
CID 55458548

Frequently Asked Questions

What is the IUPAC name of 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate?
The IUPAC name of 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate (CID 102075977) is 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate.
What is the SMILES notation for 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate?
The canonical SMILES for 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate is [2H]C([2H])(OC(=O)CCCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate?
The InChIKey is RSSHZBMZLNJQNZ-BPPAMHLBSA-N. The full InChI is InChI=1S/C27H26N2O10/c1-36-24-14-21(23(29(34)35)15-25(24)37-2)17-39-27(31)10-6-9-26(30)38-16-20-12-11-19(13-22(20)28(32)33)18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,16-17H2,1-2H3/i16D2.
What are the key properties of 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate?
5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate has a molecular weight of 540.52 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate is sourced from PubChem (CID 102075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).