methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate

C18H15BrO4 — CID 60601094

IUPACmethyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C18H15BrO4/c1-22-18(21)12-23-16-8-6-14(7-9-16)17(20)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3/b10-5+
InChIKeyANLSUFOILFQAPQ-BJMVGYQFSA-N
MW375.22 g/mol
LogP3.90
Rot. Bonds6

About methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate

methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 60601094) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID60601094
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Namemethyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C18H15BrO4/c1-22-18(21)12-23-16-8-6-14(7-9-16)17(20)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3/b10-5+
InChIKeyANLSUFOILFQAPQ-BJMVGYQFSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830407
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate (CID 60601094) is methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is ANLSUFOILFQAPQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-22-18(21)12-23-16-8-6-14(7-9-16)17(20)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3/b10-5+.
What are the key properties of methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 375.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 60601094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).