[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate

C20H15BrN2O5 — CID 19211332

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H15BrN2O5/c1-25-16-9-15(17(21)19(27-3)18(16)26-2)20(24)28-14-6-4-12(5-7-14)8-13(10-22)11-23/h4-9H,1-3H3
InChIKeyVMAXPVMQLACGQR-UHFFFAOYSA-N
MW443.25 g/mol
LogP4.12
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate

[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 19211332) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID19211332
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H15BrN2O5/c1-25-16-9-15(17(21)19(27-3)18(16)26-2)20(24)28-14-6-4-12(5-7-14)8-13(10-22)11-23/h4-9H,1-3H3
InChIKeyVMAXPVMQLACGQR-UHFFFAOYSA-N
XLogP4.12
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
CID 19219363
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
CID 110494493
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
2-bromo-3,4,5-trimethoxy-N-(4-methoxyphenyl)benzamide
CID 19171527
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate (CID 19211332) is [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c(OC)c1OC.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is VMAXPVMQLACGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-25-16-9-15(17(21)19(27-3)18(16)26-2)20(24)28-14-6-4-12(5-7-14)8-13(10-22)11-23/h4-9H,1-3H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate?
[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 443.25 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).