3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one

C24H14Br2O4 — CID 24788889

IUPAC3,3-bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one
SMILESC1=CC=C2C(=C1)C=CC3=C2C(=O)OC3(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br
InChIInChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
InChIKeyXDRGUQQUABBMCG-UHFFFAOYSA-N
MW526.20 g/mol
LogP6.40
Rot. Bonds2

About 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one

3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one (PubChem CID 24788889) has the molecular formula C24H14Br2O4 and a molecular weight of 526.20 g/mol. Its IUPAC name is 3,3-bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one
PubChem CID24788889
Molecular FormulaC24H14Br2O4
Molecular Weight526.20 g/mol
Exact Mass525.92
IUPAC Name3,3-bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one
SMILESC1=CC=C2C(=C1)C=CC3=C2C(=O)OC3(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br
InChIInChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
InChIKeyXDRGUQQUABBMCG-UHFFFAOYSA-N
XLogP6.40
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity631

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.20
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tetrabromophenolphthalein
CID 65569
D & C Orange No. 5
CID 11689
1,1-Bis(3-bromo-4-hydroxy-phenyl)benzo[e]isobenzofuran-3-one
CID 16086913
3,3-Bis(4-hydroxyphenyl)benzo[g]isobenzofuran-1-one
CID 16086911
1(3H)-Isobenzofuranone, 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-
CID 83058
1,1-Bis(3,5-dibromo-4-hydroxy-phenyl)benzo[e]isobenzofuran-3-one
CID 16086914
1,8-Naphthalein derivative, 13
CID 10478775
1,1-Bis(4-hydroxyphenyl)benzo[e]isobenzofuran-3-one
CID 16086910
1,8-Naphthalein derivative, 14
CID 23648075
1,8-Naphthalein derivative, 15
CID 23648076
4',5'-Dibromo-3',6'-dihydroxy-2',7'-dimethylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
CID 73520
3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one
CID 484969

Frequently Asked Questions

What is the IUPAC name of 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one?
The IUPAC name of 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one (CID 24788889) is 3,3-bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one.
What is the SMILES notation for 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one?
The canonical SMILES for 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one is C1=CC=C2C(=C1)C=CC3=C2C(=O)OC3(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br.
What is the InChIKey of 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one?
The InChIKey is XDRGUQQUABBMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H.
What are the key properties of 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one?
3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one has a molecular weight of 526.20 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-Bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 24788889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).