[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C19H17BrO5 — CID 7654022

IUPAC[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H17BrO5/c1-23-16-7-8-18(24-2)14(11-16)6-9-19(22)25-12-17(21)13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3/b9-6+
InChIKeyYHVRDHVPGVRVSA-RMKNXTFCSA-N
MW405.24 g/mol
LogP3.91
Rot. Bonds7

About [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7654022) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7654022
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H17BrO5/c1-23-16-7-8-18(24-2)14(11-16)6-9-19(22)25-12-17(21)13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3/b9-6+
InChIKeyYHVRDHVPGVRVSA-RMKNXTFCSA-N
XLogP3.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.91
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-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3597568
2-(3-bromophenoxy)ethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653620
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7654022) is [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YHVRDHVPGVRVSA-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17BrO5/c1-23-16-7-8-18(24-2)14(11-16)6-9-19(22)25-12-17(21)13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3/b9-6+.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 405.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).