[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate

C22H16BrNO6 — CID 19225482

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1
InChIInChI=1S/C22H16BrNO6/c1-3-28-21(25)15(12-24)8-13-4-6-18(19(9-13)27-2)30-22(26)20-11-14-10-16(23)5-7-17(14)29-20/h4-11H,3H2,1-2H3/b15-8+
InChIKeySEHPNAQRFPZZNR-OVCLIPMQSA-N
MW470.28 g/mol
LogP4.89
Rot. Bonds6

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 19225482) has the molecular formula C22H16BrNO6 and a molecular weight of 470.28 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID19225482
Molecular FormulaC22H16BrNO6
Molecular Weight470.28 g/mol
Exact Mass469.02
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1
InChIInChI=1S/C22H16BrNO6/c1-3-28-21(25)15(12-24)8-13-4-6-18(19(9-13)27-2)30-22(26)20-11-14-10-16(23)5-7-17(14)29-20/h4-11H,3H2,1-2H3/b15-8+
InChIKeySEHPNAQRFPZZNR-OVCLIPMQSA-N
XLogP4.89
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.89
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

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19229425
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225483
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207227
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (CID 19225482) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is SEHPNAQRFPZZNR-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H16BrNO6/c1-3-28-21(25)15(12-24)8-13-4-6-18(19(9-13)27-2)30-22(26)20-11-14-10-16(23)5-7-17(14)29-20/h4-11H,3H2,1-2H3/b15-8+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 470.28 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19225482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).