ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate

C18H27NO9 — CID 144955666

IUPACethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
SMILESCCOC(=O)C(OC)C(C)(C)OCOCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27NO9/c1-7-27-17(20)16(25-6)18(2,3)28-11-26-10-12-8-14(23-4)15(24-5)9-13(12)19(21)22/h8-9,16H,7,10-11H2,1-6H3
InChIKeyCJZGKKGMXITSKD-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.46
Rot. Bonds12

About ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate

ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate (PubChem CID 144955666) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
PubChem CID144955666
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Nameethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
SMILESCCOC(=O)C(OC)C(C)(C)OCOCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27NO9/c1-7-27-17(20)16(25-6)18(2,3)28-11-26-10-12-8-14(23-4)15(24-5)9-13(12)19(21)22/h8-9,16H,7,10-11H2,1-6H3
InChIKeyCJZGKKGMXITSKD-UHFFFAOYSA-N
XLogP2.46
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
CID 126681123
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate?
The IUPAC name of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate (CID 144955666) is ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate?
The canonical SMILES for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate is CCOC(=O)C(OC)C(C)(C)OCOCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate?
The InChIKey is CJZGKKGMXITSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO9/c1-7-27-17(20)16(25-6)18(2,3)28-11-26-10-12-8-14(23-4)15(24-5)9-13(12)19(21)22/h8-9,16H,7,10-11H2,1-6H3.
What are the key properties of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate?
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate has a molecular weight of 401.41 g/mol, XLogP of 2.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate is sourced from PubChem (CID 144955666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).