6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene

C22H25BrO4 — CID 146373843

IUPAC6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene
SMILESCOc1ccc2c(c1C)CCCC(Br)=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25BrO4/c1-13-15-7-6-8-17(23)21(16(15)9-10-18(13)24-2)14-11-19(25-3)22(27-5)20(12-14)26-4/h9-12H,6-8H2,1-5H3
InChIKeyRYKJGTUFWYSDIT-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.52
Rot. Bonds5

About 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene

6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 146373843) has the molecular formula C22H25BrO4 and a molecular weight of 433.34 g/mol. Its IUPAC name is 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene
PubChem CID146373843
Molecular FormulaC22H25BrO4
Molecular Weight433.34 g/mol
Exact Mass432.09
IUPAC Name6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene
SMILESCOc1ccc2c(c1C)CCCC(Br)=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25BrO4/c1-13-15-7-6-8-17(23)21(16(15)9-10-18(13)24-2)14-11-19(25-3)22(27-5)20(12-14)26-4/h9-12H,6-8H2,1-5H3
InChIKeyRYKJGTUFWYSDIT-UHFFFAOYSA-N
XLogP5.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene (CID 146373843) is 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene is COc1ccc2c(c1C)CCCC(Br)=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is RYKJGTUFWYSDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO4/c1-13-15-7-6-8-17(23)21(16(15)9-10-18(13)24-2)14-11-19(25-3)22(27-5)20(12-14)26-4/h9-12H,6-8H2,1-5H3.
What are the key properties of 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene?
6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 433.34 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 146373843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).