ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate

C23H22BrNO5S — CID 2793656

IUPACethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(=O)CSc2cc(Br)ccc2C)c(OCC)c1
InChIInChI=1S/C23H22BrNO5S/c1-4-28-20-11-16(10-17(13-25)23(27)29-5-2)7-9-19(20)30-22(26)14-31-21-12-18(24)8-6-15(21)3/h6-12H,4-5,14H2,1-3H3
InChIKeyXMLKYUDYHRYAMB-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.32
Rot. Bonds9

About ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate

ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 2793656) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID2793656
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Nameethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(=O)CSc2cc(Br)ccc2C)c(OCC)c1
InChIInChI=1S/C23H22BrNO5S/c1-4-28-20-11-16(10-17(13-25)23(27)29-5-2)7-9-19(20)30-22(26)14-31-21-12-18(24)8-6-15(21)3/h6-12H,4-5,14H2,1-3H3
InChIKeyXMLKYUDYHRYAMB-UHFFFAOYSA-N
XLogP5.32
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.32
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

ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19176471
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 1193379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate (CID 2793656) is ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(OC(=O)CSc2cc(Br)ccc2C)c(OCC)c1.
What is the InChIKey of ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is XMLKYUDYHRYAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-4-28-20-11-16(10-17(13-25)23(27)29-5-2)7-9-19(20)30-22(26)14-31-21-12-18(24)8-6-15(21)3/h6-12H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate?
ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 504.40 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5-bromo-2-methylphenyl)sulfanylacetyl]oxy-3-ethoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2793656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).