ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate

C22H23BrO6 — CID 54586696

IUPACethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIInChI=1S/C22H23BrO6/c1-3-28-22(26)5-4-12-29-17-9-6-15(7-10-17)19(24)11-8-16-13-18(23)20(25)14-21(16)27-2/h6-11,13-14,25H,3-5,12H2,1-2H3/b11-8+
InChIKeyYZGHFVCJYIWMEB-DHZHZOJOSA-N
MW463.32 g/mol
LogP4.78
Rot. Bonds10

About ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate

ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate (PubChem CID 54586696) has the molecular formula C22H23BrO6 and a molecular weight of 463.32 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate
PubChem CID54586696
Molecular FormulaC22H23BrO6
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Nameethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIInChI=1S/C22H23BrO6/c1-3-28-22(26)5-4-12-29-17-9-6-15(7-10-17)19(24)11-8-16-13-18(23)20(25)14-21(16)27-2/h6-11,13-14,25H,3-5,12H2,1-2H3/b11-8+
InChIKeyYZGHFVCJYIWMEB-DHZHZOJOSA-N
XLogP4.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate (CID 54586696) is ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1.
What is the InChIKey of ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate?
The InChIKey is YZGHFVCJYIWMEB-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H23BrO6/c1-3-28-22(26)5-4-12-29-17-9-6-15(7-10-17)19(24)11-8-16-13-18(23)20(25)14-21(16)27-2/h6-11,13-14,25H,3-5,12H2,1-2H3/b11-8+.
What are the key properties of ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate?
ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate has a molecular weight of 463.32 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoate is sourced from PubChem (CID 54586696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).