methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate

C20H20Br2N2O7 — CID 90755901

IUPACmethyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(Oc2ccc(NC(=O)C(C)(C)C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C20H20Br2N2O7/c1-20(2,3)19(26)23-15-6-5-11(9-16(15)24(27)28)31-18-13(21)7-12(8-14(18)22)30-10-17(25)29-4/h5-9H,10H2,1-4H3,(H,23,26)
InChIKeyUNVNTWIZRPHSBO-UHFFFAOYSA-N
MW560.20 g/mol
LogP5.45
Rot. Bonds7

About methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate

methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate (PubChem CID 90755901) has the molecular formula C20H20Br2N2O7 and a molecular weight of 560.20 g/mol. Its IUPAC name is methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate
PubChem CID90755901
Molecular FormulaC20H20Br2N2O7
Molecular Weight560.20 g/mol
Exact Mass557.96
IUPAC Namemethyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(Oc2ccc(NC(=O)C(C)(C)C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C20H20Br2N2O7/c1-20(2,3)19(26)23-15-6-5-11(9-16(15)24(27)28)31-18-13(21)7-12(8-14(18)22)30-10-17(25)29-4/h5-9H,10H2,1-4H3,(H,23,26)
InChIKeyUNVNTWIZRPHSBO-UHFFFAOYSA-N
XLogP5.45
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.20
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
N-[3-[2-(4-methoxy-2-nitroanilino)-2-oxoethoxy]phenyl]-2,2-dimethylpropanamide
CID 18870365
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
2-amino-N-(4-methoxy-2-nitrophenyl)-2-methylpentanamide
CID 60848957
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-(4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 2934377
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
CID 3094461
2-[4-(3,5-dimethylphenoxy)phenoxy]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 18870453
2-(2-bromo-4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19202489
2,2,2-trifluoro-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493042
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 4102535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate (CID 90755901) is methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate is COC(=O)COc1cc(Br)c(Oc2ccc(NC(=O)C(C)(C)C)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate?
The InChIKey is UNVNTWIZRPHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O7/c1-20(2,3)19(26)23-15-6-5-11(9-16(15)24(27)28)31-18-13(21)7-12(8-14(18)22)30-10-17(25)29-4/h5-9H,10H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate?
methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate has a molecular weight of 560.20 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate is sourced from PubChem (CID 90755901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).