3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene

C24H21BrO4 — CID 102369605

IUPAC3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
SMILESCOc1cc(OC)c(C2OC(c3ccc(Br)cc3)=Cc3ccccc32)c(OC)c1
InChIInChI=1S/C24H21BrO4/c1-26-18-13-21(27-2)23(22(14-18)28-3)24-19-7-5-4-6-16(19)12-20(29-24)15-8-10-17(25)11-9-15/h4-14,24H,1-3H3
InChIKeyMMKJFGAWBRNCES-UHFFFAOYSA-N
MW453.33 g/mol
LogP6.09
Rot. Bonds5

About 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene

3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene (PubChem CID 102369605) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
PubChem CID102369605
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
SMILESCOc1cc(OC)c(C2OC(c3ccc(Br)cc3)=Cc3ccccc32)c(OC)c1
InChIInChI=1S/C24H21BrO4/c1-26-18-13-21(27-2)23(22(14-18)28-3)24-19-7-5-4-6-16(19)12-20(29-24)15-8-10-17(25)11-9-15/h4-14,24H,1-3H3
InChIKeyMMKJFGAWBRNCES-UHFFFAOYSA-N
XLogP6.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369607
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
anisole;1-bromo-4-(4-bromophenyl)benzene
CID 159969810
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
5,6,7-trimethoxy-3-(methoxymethyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369610
3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione
CID 132550834
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
1-(4-bromo-2-methoxyphenyl)-3,5-dimethoxybenzene
CID 163198275
2-[4-(4-bromophenyl)-3-methoxyphenyl]ethanamine
CID 141163384
4-(4-bromophenyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 17312450

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The IUPAC name of 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene (CID 102369605) is 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The canonical SMILES for 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene is COc1cc(OC)c(C2OC(c3ccc(Br)cc3)=Cc3ccccc32)c(OC)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The InChIKey is MMKJFGAWBRNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-26-18-13-21(27-2)23(22(14-18)28-3)24-19-7-5-4-6-16(19)12-20(29-24)15-8-10-17(25)11-9-15/h4-14,24H,1-3H3.
What are the key properties of 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene has a molecular weight of 453.33 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene is sourced from PubChem (CID 102369605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).