3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate

C28H35NO12 — CID 67588721

IUPAC3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCOC(C)=O.COc1cc(C(C)=O)ccc1OCCCOC(C)=O
InChIInChI=1S/C14H17NO7.C14H18O5/c1-9(16)11-7-13(20-3)14(8-12(11)15(18)19)22-6-4-5-21-10(2)17;1-10(15)12-5-6-13(14(9-12)17-3)19-8-4-7-18-11(2)16/h7-8H,4-6H2,1-3H3;5-6,9H,4,7-8H2,1-3H3
InChIKeyDMMXUYNNICCGTA-UHFFFAOYSA-N
MW577.58 g/mol
LogP4.37
Rot. Bonds15

About 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate

3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate (PubChem CID 67588721) has the molecular formula C28H35NO12 and a molecular weight of 577.58 g/mol. Its IUPAC name is 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate.

Molecular Properties

Compound Name3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
PubChem CID67588721
Molecular FormulaC28H35NO12
Molecular Weight577.58 g/mol
Exact Mass577.22
IUPAC Name3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCOC(C)=O.COc1cc(C(C)=O)ccc1OCCCOC(C)=O
InChIInChI=1S/C14H17NO7.C14H18O5/c1-9(16)11-7-13(20-3)14(8-12(11)15(18)19)22-6-4-5-21-10(2)17;1-10(15)12-5-6-13(14(9-12)17-3)19-8-4-7-18-11(2)16/h7-8H,4-6H2,1-3H3;5-6,9H,4,7-8H2,1-3H3
InChIKeyDMMXUYNNICCGTA-UHFFFAOYSA-N
XLogP4.37
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate?
The IUPAC name of 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate (CID 67588721) is 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate.
What is the SMILES notation for 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate?
The canonical SMILES for 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate is COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCOC(C)=O.COc1cc(C(C)=O)ccc1OCCCOC(C)=O.
What is the InChIKey of 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate?
The InChIKey is DMMXUYNNICCGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7.C14H18O5/c1-9(16)11-7-13(20-3)14(8-12(11)15(18)19)22-6-4-5-21-10(2)17;1-10(15)12-5-6-13(14(9-12)17-3)19-8-4-7-18-11(2)16/h7-8H,4-6H2,1-3H3;5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate?
3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate has a molecular weight of 577.58 g/mol, XLogP of 4.37, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate is sourced from PubChem (CID 67588721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).