(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal

C11H11BrO2 — CID 88721032

IUPAC(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal
SMILESCCO/C=C(/C=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-14-8-10(7-13)9-3-5-11(12)6-4-9/h3-8H,2H2,1H3/b10-8-
InChIKeyBATZDMLNAUDLKD-NTMALXAHSA-N
MW255.11 g/mol
LogP3.03
Rot. Bonds4

About (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal

(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal (PubChem CID 88721032) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal
PubChem CID88721032
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal
SMILESCCO/C=C(/C=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-14-8-10(7-13)9-3-5-11(12)6-4-9/h3-8H,2H2,1H3/b10-8-
InChIKeyBATZDMLNAUDLKD-NTMALXAHSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-bromophenyl)-3-(dimethylamino)prop-2-enal
CID 13079816
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal
CID 102251676
ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate
CID 13399177
(Z)-2-bromo-3-(4-bromophenyl)but-2-enal
CID 174942428
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
1-bromo-4-[(Z)-4-(4-bromophenyl)hex-3-en-3-yl]benzene
CID 6376326
(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal
CID 20836205
ethyl N-(4-bromophenyl)methanimidate
CID 599497
1-(4-bromophenyl)ethanone;butane
CID 69403420

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal?
The IUPAC name of (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal (CID 88721032) is (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal is CCO/C=C(/C=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal?
The InChIKey is BATZDMLNAUDLKD-NTMALXAHSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-14-8-10(7-13)9-3-5-11(12)6-4-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal?
(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal has a molecular weight of 255.11 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal is sourced from PubChem (CID 88721032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).