[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

C21H21BrClNO6 — CID 19206078

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C21H21BrClNO6/c1-13-11-18(20(22)14(2)21(13)23)29-10-4-5-19(25)30-16-7-6-15(8-9-24(26)27)12-17(16)28-3/h6-9,11-12H,4-5,10H2,1-3H3/b9-8+
InChIKeyIECSBMWHFFWVGI-CMDGGOBGSA-N
MW498.76 g/mol
LogP5.74
Rot. Bonds9

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206078) has the molecular formula C21H21BrClNO6 and a molecular weight of 498.76 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206078
Molecular FormulaC21H21BrClNO6
Molecular Weight498.76 g/mol
Exact Mass497.02
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C21H21BrClNO6/c1-13-11-18(20(22)14(2)21(13)23)29-10-4-5-19(25)30-16-7-6-15(8-9-24(26)27)12-17(16)28-3/h6-9,11-12H,4-5,10H2,1-3H3/b9-8+
InChIKeyIECSBMWHFFWVGI-CMDGGOBGSA-N
XLogP5.74
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
CID 19226161
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19205915
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 19170834

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206078) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is IECSBMWHFFWVGI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21BrClNO6/c1-13-11-18(20(22)14(2)21(13)23)29-10-4-5-19(25)30-16-7-6-15(8-9-24(26)27)12-17(16)28-3/h6-9,11-12H,4-5,10H2,1-3H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 498.76 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).