2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H17BrO5 — CID 5165214

IUPAC2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCOc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H17BrO5/c1-22-17-12-13(2-8-16(17)20)3-9-18(21)24-11-10-23-15-6-4-14(19)5-7-15/h2-9,12,20H,10-11H2,1H3
InChIKeyCGLHJPDTACODHU-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.80
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 5165214) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID5165214
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCOc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H17BrO5/c1-22-17-12-13(2-8-16(17)20)3-9-18(21)24-11-10-23-15-6-4-14(19)5-7-15/h2-9,12,20H,10-11H2,1H3
InChIKeyCGLHJPDTACODHU-UHFFFAOYSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 165362786

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 5165214) is 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCOc2ccc(Br)cc2)ccc1O.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CGLHJPDTACODHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-22-17-12-13(2-8-16(17)20)3-9-18(21)24-11-10-23-15-6-4-14(19)5-7-15/h2-9,12,20H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 393.23 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5165214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).