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

C24H15BrO4 — CID 10478775

IUPAC4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H
InChIKeyJBQLTVLEUUGFSH-UHFFFAOYSA-N
MW447.28 g/mol
LogP5.48
Rot. Bonds2

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

4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 10478775) has the molecular formula C24H15BrO4 and a molecular weight of 447.28 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID10478775
Molecular FormulaC24H15BrO4
Molecular Weight447.28 g/mol
Exact Mass446.02
IUPAC Name4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIInChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H
InChIKeyJBQLTVLEUUGFSH-UHFFFAOYSA-N
XLogP5.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.28
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-4-hydroxyphenyl)-4-(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-(3-bromo-4-hydroxyphenyl)-4-(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-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 10478775) is 4-(3-bromo-4-hydroxyphenyl)-4-(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-(3-bromo-4-hydroxyphenyl)-4-(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-(3-bromo-4-hydroxyphenyl)-4-(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)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23.
What is the InChIKey of 4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is JBQLTVLEUUGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H.
What are the key properties of 4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
4-(3-bromo-4-hydroxyphenyl)-4-(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 447.28 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxyphenyl)-4-(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 10478775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).