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

C24H14Br2O4 — CID 23648075

IUPAC4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
InChIKeyHAECZDPLSOAVNF-UHFFFAOYSA-N
MW526.18 g/mol
LogP6.24
Rot. Bonds2

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

4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 23648075) has the molecular formula C24H14Br2O4 and a molecular weight of 526.18 g/mol. Its IUPAC name is 4,4-bis(3-bromo-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-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID23648075
Molecular FormulaC24H14Br2O4
Molecular Weight526.18 g/mol
Exact Mass523.93
IUPAC Name4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
InChIKeyHAECZDPLSOAVNF-UHFFFAOYSA-N
XLogP6.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.18
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-bromo-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-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 23648075) is 4,4-bis(3-bromo-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-bromo-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-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23.
What is the InChIKey of 4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is HAECZDPLSOAVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H.
What are the key properties of 4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
4,4-bis(3-bromo-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 526.18 g/mol, XLogP of 6.24, 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-bromo-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 23648075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).