ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate

C24H26BrNO5 — CID 5128850

IUPACethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Br)c(OCCOc2ccc(C)c(C)c2)c(OCC)c1
InChIInChI=1S/C24H26BrNO5/c1-5-28-22-14-18(12-19(15-26)24(27)29-6-2)13-21(25)23(22)31-10-9-30-20-8-7-16(3)17(4)11-20/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyMYVLONSKZVLCHB-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.39
Rot. Bonds10

About ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate

ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 5128850) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID5128850
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Nameethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Br)c(OCCOc2ccc(C)c(C)c2)c(OCC)c1
InChIInChI=1S/C24H26BrNO5/c1-5-28-22-14-18(12-19(15-26)24(27)29-6-2)13-21(25)23(22)31-10-9-30-20-8-7-16(3)17(4)11-20/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyMYVLONSKZVLCHB-UHFFFAOYSA-N
XLogP5.39
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate (CID 5128850) is ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(Br)c(OCCOc2ccc(C)c(C)c2)c(OCC)c1.
What is the InChIKey of ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is MYVLONSKZVLCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-5-28-22-14-18(12-19(15-26)24(27)29-6-2)13-21(25)23(22)31-10-9-30-20-8-7-16(3)17(4)11-20/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate?
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 488.38 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 5128850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).