9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C26H25BrO6 — CID 118516367

IUPAC9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc(C2c3c(OC)cc(OC)cc3C(=O)c3c(OC)cc(OC)cc3C2Br)cc1
InChIInChI=1S/C26H25BrO6/c1-29-15-8-6-14(7-9-15)22-23-19(11-17(31-3)12-20(23)32-4)26(28)24-18(25(22)27)10-16(30-2)13-21(24)33-5/h6-13,22,25H,1-5H3
InChIKeyUHWZEILGPMRFBT-UHFFFAOYSA-N
MW513.38 g/mol
LogP5.54
Rot. Bonds6

About 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 118516367) has the molecular formula C26H25BrO6 and a molecular weight of 513.38 g/mol. Its IUPAC name is 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID118516367
Molecular FormulaC26H25BrO6
Molecular Weight513.38 g/mol
Exact Mass512.08
IUPAC Name9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc(C2c3c(OC)cc(OC)cc3C(=O)c3c(OC)cc(OC)cc3C2Br)cc1
InChIInChI=1S/C26H25BrO6/c1-29-15-8-6-14(7-9-15)22-23-19(11-17(31-3)12-20(23)32-4)26(28)24-18(25(22)27)10-16(30-2)13-21(24)33-5/h6-13,22,25H,1-5H3
InChIKeyUHWZEILGPMRFBT-UHFFFAOYSA-N
XLogP5.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 118516367) is 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc(C2c3c(OC)cc(OC)cc3C(=O)c3c(OC)cc(OC)cc3C2Br)cc1.
What is the InChIKey of 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is UHWZEILGPMRFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO6/c1-29-15-8-6-14(7-9-15)22-23-19(11-17(31-3)12-20(23)32-4)26(28)24-18(25(22)27)10-16(30-2)13-21(24)33-5/h6-13,22,25H,1-5H3.
What are the key properties of 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 513.38 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 118516367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).