(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal

C12H13BrO4 — CID 175146337

IUPAC(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Br)=C/C=O)c(OC)c1OC
InChIInChI=1S/C12H13BrO4/c1-15-10-5-4-8(9(13)6-7-14)11(16-2)12(10)17-3/h4-7H,1-3H3/b9-6-
InChIKeyPEXPCRLERDICPQ-TWGQIWQCSA-N
MW301.14 g/mol
LogP2.65
Rot. Bonds5

About (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal

(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal (PubChem CID 175146337) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal
PubChem CID175146337
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Br)=C/C=O)c(OC)c1OC
InChIInChI=1S/C12H13BrO4/c1-15-10-5-4-8(9(13)6-7-14)11(16-2)12(10)17-3/h4-7H,1-3H3/b9-6-
InChIKeyPEXPCRLERDICPQ-TWGQIWQCSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal?
The IUPAC name of (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal (CID 175146337) is (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal?
The canonical SMILES for (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal is COc1ccc(/C(Br)=C/C=O)c(OC)c1OC.
What is the InChIKey of (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal?
The InChIKey is PEXPCRLERDICPQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-15-10-5-4-8(9(13)6-7-14)11(16-2)12(10)17-3/h4-7H,1-3H3/b9-6-.
What are the key properties of (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal?
(Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal has a molecular weight of 301.14 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-3-(2,3,4-trimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 175146337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).