4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

C24H12Br4O4 — CID 23648076

IUPAC4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H
InChIKeyRJTQNRRVLFIIEV-UHFFFAOYSA-N
MW683.97 g/mol
LogP7.76
Rot. Bonds2

About 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 23648076) has the molecular formula C24H12Br4O4 and a molecular weight of 683.97 g/mol. Its IUPAC name is 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.

Molecular Properties

Compound Name4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID23648076
Molecular FormulaC24H12Br4O4
Molecular Weight683.97 g/mol
Exact Mass679.75
IUPAC Name4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H
InChIKeyRJTQNRRVLFIIEV-UHFFFAOYSA-N
XLogP7.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The IUPAC name of 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 23648076) is 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.
What is the SMILES notation for 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The canonical SMILES for 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23.
What is the InChIKey of 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is RJTQNRRVLFIIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H.
What are the key properties of 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one has a molecular weight of 683.97 g/mol, XLogP of 7.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is sourced from PubChem (CID 23648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).