methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate

C15H16BrNO4 — CID 2688356

IUPACmethyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCOc1c(Br)cc(/C=C(/C#N)C(=O)OC)cc1OC
InChIInChI=1S/C15H16BrNO4/c1-4-5-21-14-12(16)7-10(8-13(14)19-2)6-11(9-17)15(18)20-3/h6-8H,4-5H2,1-3H3/b11-6-
InChIKeyYWYYFMLGTXIOMP-WDZFZDKYSA-N
MW354.20 g/mol
LogP3.33
Rot. Bonds6

About methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate

methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 2688356) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID2688356
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Namemethyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCOc1c(Br)cc(/C=C(/C#N)C(=O)OC)cc1OC
InChIInChI=1S/C15H16BrNO4/c1-4-5-21-14-12(16)7-10(8-13(14)19-2)6-11(9-17)15(18)20-3/h6-8H,4-5H2,1-3H3/b11-6-
InChIKeyYWYYFMLGTXIOMP-WDZFZDKYSA-N
XLogP3.33
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
CID 51138298
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 99893769
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
CID 5128850
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate (CID 2688356) is methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate is CCCOc1c(Br)cc(/C=C(/C#N)C(=O)OC)cc1OC.
What is the InChIKey of methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is YWYYFMLGTXIOMP-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-4-5-21-14-12(16)7-10(8-13(14)19-2)6-11(9-17)15(18)20-3/h6-8H,4-5H2,1-3H3/b11-6-.
What are the key properties of methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate?
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 354.20 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2688356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).