[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C18H15BrO4 — CID 7971654

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCOc1ccccc1C(=O)COC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO4/c1-22-17-5-3-2-4-15(17)16(20)12-23-18(21)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3/b11-8+
InChIKeyOTAHMSSSHJEALQ-DHZHZOJOSA-N
MW375.22 g/mol
LogP3.90
Rot. Bonds6

About [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971654) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971654
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCOc1ccccc1C(=O)COC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO4/c1-22-17-5-3-2-4-15(17)16(20)12-23-18(21)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3/b11-8+
InChIKeyOTAHMSSSHJEALQ-DHZHZOJOSA-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

[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
2-(4-bromophenoxy)-1-(2-methoxyphenyl)ethanone
CID 60625457
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971986
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364189
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690170
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971654) is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is COc1ccccc1C(=O)COC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is OTAHMSSSHJEALQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-22-17-5-3-2-4-15(17)16(20)12-23-18(21)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3/b11-8+.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate 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 [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).