2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide

C22H24BrNO5 — CID 29356514

IUPAC2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C22H24BrNO5/c1-4-24(5-2)22(27)14-29-17-9-6-15(7-10-17)19(25)11-8-16-12-20(26)21(28-3)13-18(16)23/h6-13,26H,4-5,14H2,1-3H3/b11-8+
InChIKeyBHOUQUKFDBJLET-DHZHZOJOSA-N
MW462.34 g/mol
LogP4.31
Rot. Bonds9

About 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide

2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide (PubChem CID 29356514) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
PubChem CID29356514
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C22H24BrNO5/c1-4-24(5-2)22(27)14-29-17-9-6-15(7-10-17)19(25)11-8-16-12-20(26)21(28-3)13-18(16)23/h6-13,26H,4-5,14H2,1-3H3/b11-8+
InChIKeyBHOUQUKFDBJLET-DHZHZOJOSA-N
XLogP4.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide (CID 29356514) is 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(O)c(OC)cc2Br)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The InChIKey is BHOUQUKFDBJLET-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-4-24(5-2)22(27)14-29-17-9-6-15(7-10-17)19(25)11-8-16-12-20(26)21(28-3)13-18(16)23/h6-13,26H,4-5,14H2,1-3H3/b11-8+.
What are the key properties of 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide has a molecular weight of 462.34 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 29356514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).