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

C18H14BrO5- — CID 9448678

IUPAC2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2ccc(Br)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H15BrO5/c1-23-17-10-13(5-9-16(17)24-11-18(21)22)15(20)8-4-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3,(H,21,22)/p-1/b8-4+
InChIKeyMMZMTOCEPJDZEM-XBXARRHUSA-M
MW390.21 g/mol
LogP2.48
Rot. Bonds7

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

2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (PubChem CID 9448678) has the molecular formula C18H14BrO5- and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
PubChem CID9448678
Molecular FormulaC18H14BrO5-
Molecular Weight390.21 g/mol
Exact Mass389.00
IUPAC Name2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2ccc(Br)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H15BrO5/c1-23-17-10-13(5-9-16(17)24-11-18(21)22)15(20)8-4-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3,(H,21,22)/p-1/b8-4+
InChIKeyMMZMTOCEPJDZEM-XBXARRHUSA-M
XLogP2.48
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19541336
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 8832808
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (CID 9448678) is 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is COc1cc(C(=O)/C=C/c2ccc(Br)cc2)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The InChIKey is MMZMTOCEPJDZEM-XBXARRHUSA-M. The full InChI is InChI=1S/C18H15BrO5/c1-23-17-10-13(5-9-16(17)24-11-18(21)22)15(20)8-4-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3,(H,21,22)/p-1/b8-4+.
What are the key properties of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate has a molecular weight of 390.21 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 9448678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).