2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate

C19H24BrNO9 — CID 132918246

IUPAC2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/C19H24BrNO9/c1-12(22)13-10-15(27-4)16(11-14(13)21(25)26)28-7-5-6-17(23)29-8-9-30-18(24)19(2,3)20/h10-11H,5-9H2,1-4H3
InChIKeyNJQOUKJBZLTPCN-UHFFFAOYSA-N
MW490.30 g/mol
LogP3.22
Rot. Bonds12

About 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate

2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 132918246) has the molecular formula C19H24BrNO9 and a molecular weight of 490.30 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID132918246
Molecular FormulaC19H24BrNO9
Molecular Weight490.30 g/mol
Exact Mass489.06
IUPAC Name2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/C19H24BrNO9/c1-12(22)13-10-15(27-4)16(11-14(13)21(25)26)28-7-5-6-17(23)29-8-9-30-18(24)19(2,3)20/h10-11H,5-9H2,1-4H3
InChIKeyNJQOUKJBZLTPCN-UHFFFAOYSA-N
XLogP3.22
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
CID 67588721
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate (CID 132918246) is 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate is COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)OCCOC(=O)C(C)(C)Br.
What is the InChIKey of 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is NJQOUKJBZLTPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO9/c1-12(22)13-10-15(27-4)16(11-14(13)21(25)26)28-7-5-6-17(23)29-8-9-30-18(24)19(2,3)20/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate?
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 490.30 g/mol, XLogP of 3.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 132918246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).