(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate

C17H16BrNO6 — CID 55309435

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO6/c1-11(25-15-6-3-13(18)4-7-15)17(20)24-10-12-9-14(19(21)22)5-8-16(12)23-2/h3-9,11H,10H2,1-2H3
InChIKeyARDFQJHQHMRRCQ-UHFFFAOYSA-N
MW410.22 g/mol
LogP3.88
Rot. Bonds7

About (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate

(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate (PubChem CID 55309435) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
PubChem CID55309435
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO6/c1-11(25-15-6-3-13(18)4-7-15)17(20)24-10-12-9-14(19(21)22)5-8-16(12)23-2/h3-9,11H,10H2,1-2H3
InChIKeyARDFQJHQHMRRCQ-UHFFFAOYSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate (CID 55309435) is (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate is COc1ccc([N+](=O)[O-])cc1COC(=O)C(C)Oc1ccc(Br)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate?
The InChIKey is ARDFQJHQHMRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-11(25-15-6-3-13(18)4-7-15)17(20)24-10-12-9-14(19(21)22)5-8-16(12)23-2/h3-9,11H,10H2,1-2H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate?
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate has a molecular weight of 410.22 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 55309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).