methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate

C14H14BrNO3 — CID 83145906

IUPACmethyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
SMILESCC/C(=C/COc1ccc(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C14H14BrNO3/c1-3-10(14(17)18-2)6-7-19-13-5-4-12(15)8-11(13)9-16/h4-6,8H,3,7H2,1-2H3/b10-6-
InChIKeyQBISWOZNTLRDJN-POHAHGRESA-N
MW324.17 g/mol
LogP3.21
Rot. Bonds5

About methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate

methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate (PubChem CID 83145906) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
PubChem CID83145906
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namemethyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
SMILESCC/C(=C/COc1ccc(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C14H14BrNO3/c1-3-10(14(17)18-2)6-7-19-13-5-4-12(15)8-11(13)9-16/h4-6,8H,3,7H2,1-2H3/b10-6-
InChIKeyQBISWOZNTLRDJN-POHAHGRESA-N
XLogP3.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-6-bromo-2H-chromen-2-one
CID 304813
6-Bromo-2H-chromen-2-one
CID 287181
trans-5-Bromo-2-methoxycinnamic acid
CID 676162
6-bromo-2-oxo-2H-chromene-3-carbonitrile
CID 776095
6-Bromo-2H-1-benzopyran-3-carbonitrile
CID 42439
6-bromo-3-butyryl-2H-chromen-2-one
CID 2799663
Ethyl alpha-cyano-2-methoxycinnamate
CID 5388611
3-Acetyl-6-bromo-4-ethoxychromen-2-one
CID 145955997
4-Cyanobenzoic acid 4-bromophenyl ester
CID 2667092
ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate
CID 691747
5-Bromo-2-ethoxybenzonitrile
CID 1228878
5-Bromo-2-propoxybenzonitrile
CID 19617739

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate (CID 83145906) is methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate is CC/C(=C/COc1ccc(Br)cc1C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate?
The InChIKey is QBISWOZNTLRDJN-POHAHGRESA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-10(14(17)18-2)6-7-19-13-5-4-12(15)8-11(13)9-16/h4-6,8H,3,7H2,1-2H3/b10-6-.
What are the key properties of methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate?
methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate has a molecular weight of 324.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 83145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).