10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene

C23H17BrO3 — CID 102358790

IUPAC10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene
SMILESCOc1ccc(C23OCc4ccccc4C2=Cc2cc(Br)ccc2O3)cc1
InChIInChI=1S/C23H17BrO3/c1-25-19-9-6-17(7-10-19)23-21(20-5-3-2-4-15(20)14-26-23)13-16-12-18(24)8-11-22(16)27-23/h2-13H,14H2,1H3
InChIKeyTYJAPMPQKQBNHE-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.77
Rot. Bonds2

About 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene

10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene (PubChem CID 102358790) has the molecular formula C23H17BrO3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene.

Molecular Properties

Compound Name10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene
PubChem CID102358790
Molecular FormulaC23H17BrO3
Molecular Weight421.29 g/mol
Exact Mass420.04
IUPAC Name10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene
SMILESCOc1ccc(C23OCc4ccccc4C2=Cc2cc(Br)ccc2O3)cc1
InChIInChI=1S/C23H17BrO3/c1-25-19-9-6-17(7-10-19)23-21(20-5-3-2-4-15(20)14-26-23)13-16-12-18(24)8-11-22(16)27-23/h2-13H,14H2,1H3
InChIKeyTYJAPMPQKQBNHE-UHFFFAOYSA-N
XLogP5.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene?
The IUPAC name of 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene (CID 102358790) is 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene.
What is the SMILES notation for 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene?
The canonical SMILES for 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene is COc1ccc(C23OCc4ccccc4C2=Cc2cc(Br)ccc2O3)cc1.
What is the InChIKey of 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene?
The InChIKey is TYJAPMPQKQBNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO3/c1-25-19-9-6-17(7-10-19)23-21(20-5-3-2-4-15(20)14-26-23)13-16-12-18(24)8-11-22(16)27-23/h2-13H,14H2,1H3.
What are the key properties of 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene?
10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene has a molecular weight of 421.29 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene is sourced from PubChem (CID 102358790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).