methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate

C20H18BrNO3 — CID 3458413

IUPACmethyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc(C)cc(COc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H18BrNO3/c1-13-8-15(10-16(11-22)20(23)24-3)14(2)17(9-13)12-25-19-6-4-18(21)5-7-19/h4-10H,12H2,1-3H3
InChIKeyRARHJROVVHWVIT-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.72
Rot. Bonds5

About methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate

methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (PubChem CID 3458413) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
PubChem CID3458413
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namemethyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc(C)cc(COc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H18BrNO3/c1-13-8-15(10-16(11-22)20(23)24-3)14(2)17(9-13)12-25-19-6-4-18(21)5-7-19/h4-10H,12H2,1-3H3
InChIKeyRARHJROVVHWVIT-UHFFFAOYSA-N
XLogP4.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (CID 3458413) is methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1cc(C)cc(COc2ccc(Br)cc2)c1C.
What is the InChIKey of methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The InChIKey is RARHJROVVHWVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-13-8-15(10-16(11-22)20(23)24-3)14(2)17(9-13)12-25-19-6-4-18(21)5-7-19/h4-10H,12H2,1-3H3.
What are the key properties of methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate has a molecular weight of 400.27 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3458413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).