2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate

C21H21BrO5 — CID 101196736

IUPAC2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc(C(=O)/C=C(\O)c2ccccc2)cc1
InChIInChI=1S/C21H21BrO5/c1-21(2,22)20(25)27-13-12-26-17-10-8-16(9-11-17)19(24)14-18(23)15-6-4-3-5-7-15/h3-11,14,23H,12-13H2,1-2H3/b18-14-
InChIKeyWPQOTZCGQKMEQG-JXAWBTAJSA-N
MW433.30 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate

2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 101196736) has the molecular formula C21H21BrO5 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID101196736
Molecular FormulaC21H21BrO5
Molecular Weight433.30 g/mol
Exact Mass432.06
IUPAC Name2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc(C(=O)/C=C(\O)c2ccccc2)cc1
InChIInChI=1S/C21H21BrO5/c1-21(2,22)20(25)27-13-12-26-17-10-8-16(9-11-17)19(24)14-18(23)15-6-4-3-5-7-15/h3-11,14,23H,12-13H2,1-2H3/b18-14-
InChIKeyWPQOTZCGQKMEQG-JXAWBTAJSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7324879
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate
CID 156684227
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
CID 138497302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate (CID 101196736) is 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCOc1ccc(C(=O)/C=C(\O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is WPQOTZCGQKMEQG-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H21BrO5/c1-21(2,22)20(25)27-13-12-26-17-10-8-16(9-11-17)19(24)14-18(23)15-6-4-3-5-7-15/h3-11,14,23H,12-13H2,1-2H3/b18-14-.
What are the key properties of 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate?
2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 433.30 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101196736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).