3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal

C18H12BrClO4 — CID 175132462

IUPAC3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
SMILESO=CCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C18H12BrClO4/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-7,9-10H,2,8H2
InChIKeyLIVBQAZUQLCYSU-UHFFFAOYSA-N
MW407.65 g/mol
LogP4.84
Rot. Bonds5

About 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal

3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal (PubChem CID 175132462) has the molecular formula C18H12BrClO4 and a molecular weight of 407.65 g/mol. Its IUPAC name is 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal.

Molecular Properties

Compound Name3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
PubChem CID175132462
Molecular FormulaC18H12BrClO4
Molecular Weight407.65 g/mol
Exact Mass405.96
IUPAC Name3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
SMILESO=CCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C18H12BrClO4/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-7,9-10H,2,8H2
InChIKeyLIVBQAZUQLCYSU-UHFFFAOYSA-N
XLogP4.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal?
The IUPAC name of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal (CID 175132462) is 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal.
What is the SMILES notation for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal?
The canonical SMILES for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal is O=CCCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal?
The InChIKey is LIVBQAZUQLCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO4/c19-11-5-6-13(16(9-11)23-8-2-7-21)17-10-15(22)12-3-1-4-14(20)18(12)24-17/h1,3-7,9-10H,2,8H2.
What are the key properties of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal?
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal has a molecular weight of 407.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal is sourced from PubChem (CID 175132462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).