ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

C26H28BrNO6 — CID 19206404

IUPACethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(OC)c1
InChIInChI=1S/C26H28BrNO6/c1-5-32-26(30)20(16-28)13-18-8-10-23(24(14-18)31-4)34-25(29)7-6-12-33-22-11-9-19(17(2)3)15-21(22)27/h8-11,13-15,17H,5-7,12H2,1-4H3/b20-13+
InChIKeyAOKALHVVTKMYAF-DEDYPNTBSA-N
MW530.42 g/mol
LogP5.82
Rot. Bonds11

About ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 19206404) has the molecular formula C26H28BrNO6 and a molecular weight of 530.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID19206404
Molecular FormulaC26H28BrNO6
Molecular Weight530.42 g/mol
Exact Mass529.11
IUPAC Nameethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(OC)c1
InChIInChI=1S/C26H28BrNO6/c1-5-32-26(30)20(16-28)13-18-8-10-23(24(14-18)31-4)34-25(29)7-6-12-33-22-11-9-19(17(2)3)15-21(22)27/h8-11,13-15,17H,5-7,12H2,1-4H3/b20-13+
InChIKeyAOKALHVVTKMYAF-DEDYPNTBSA-N
XLogP5.82
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 19219679
methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19221609
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 19206404) is ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is AOKALHVVTKMYAF-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H28BrNO6/c1-5-32-26(30)20(16-28)13-18-8-10-23(24(14-18)31-4)34-25(29)7-6-12-33-22-11-9-19(17(2)3)15-21(22)27/h8-11,13-15,17H,5-7,12H2,1-4H3/b20-13+.
What are the key properties of ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 530.42 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19206404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).