methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate

C21H29NO9 — CID 141439262

IUPACmethyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
SMILESCCOC(=O)CCCCCCOc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC1CCOC1
InChIInChI=1S/C21H29NO9/c1-3-29-20(23)8-6-4-5-7-10-30-18-12-16(21(24)27-2)17(22(25)26)13-19(18)31-15-9-11-28-14-15/h12-13,15H,3-11,14H2,1-2H3
InChIKeyNZBUWELXMHCXJF-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.44
Rot. Bonds13

About methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate

methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate (PubChem CID 141439262) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
PubChem CID141439262
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Namemethyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
SMILESCCOC(=O)CCCCCCOc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC1CCOC1
InChIInChI=1S/C21H29NO9/c1-3-29-20(23)8-6-4-5-7-10-30-18-12-16(21(24)27-2)17(22(25)26)13-19(18)31-15-9-11-28-14-15/h12-13,15H,3-11,14H2,1-2H3
InChIKeyNZBUWELXMHCXJF-UHFFFAOYSA-N
XLogP3.44
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate with MolForge

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Related Compounds

4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate
CID 141439252
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate?
The IUPAC name of methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate (CID 141439262) is methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate.
What is the SMILES notation for methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate?
The canonical SMILES for methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate is CCOC(=O)CCCCCCOc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC1CCOC1.
What is the InChIKey of methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate?
The InChIKey is NZBUWELXMHCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO9/c1-3-29-20(23)8-6-4-5-7-10-30-18-12-16(21(24)27-2)17(22(25)26)13-19(18)31-15-9-11-28-14-15/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate?
methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate has a molecular weight of 439.46 g/mol, XLogP of 3.44, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate is sourced from PubChem (CID 141439262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).