methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

C20H16BrNO6 — CID 19173801

IUPACmethyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H16BrNO6/c1-25-18-10-13(9-14(11-22)20(24)26-2)7-8-17(18)28-19(23)12-27-16-6-4-3-5-15(16)21/h3-10H,12H2,1-2H3/b14-9+
InChIKeySDNDNLGFFWVLQT-NTEUORMPSA-N
MW446.25 g/mol
LogP3.52
Rot. Bonds7

About methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 19173801) has the molecular formula C20H16BrNO6 and a molecular weight of 446.25 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID19173801
Molecular FormulaC20H16BrNO6
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Namemethyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H16BrNO6/c1-25-18-10-13(9-14(11-22)20(24)26-2)7-8-17(18)28-19(23)12-27-16-6-4-3-5-15(16)21/h3-10H,12H2,1-2H3/b14-9+
InChIKeySDNDNLGFFWVLQT-NTEUORMPSA-N
XLogP3.52
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19180031
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-tert-butylphenoxy)acetate
CID 19179927
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 5059669
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(2-prop-2-enylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 1407142
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 19170658
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 19173801) is methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2Br)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is SDNDNLGFFWVLQT-NTEUORMPSA-N. The full InChI is InChI=1S/C20H16BrNO6/c1-25-18-10-13(9-14(11-22)20(24)26-2)7-8-17(18)28-19(23)12-27-16-6-4-3-5-15(16)21/h3-10H,12H2,1-2H3/b14-9+.
What are the key properties of methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 446.25 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19173801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).