8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene

C22H23BrO — CID 174546861

IUPAC8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene
SMILESCC1=c2ccc3c(c2CCC1)CC=c1c(OC(C)C)c(Br)ccc1=3
InChIInChI=1S/C22H23BrO/c1-13(2)24-22-20-10-9-17-16-6-4-5-14(3)15(16)7-8-18(17)19(20)11-12-21(22)23/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyOBQZZJRLYNSWAM-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.37
Rot. Bonds2

About 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene

8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene (PubChem CID 174546861) has the molecular formula C22H23BrO and a molecular weight of 383.33 g/mol. Its IUPAC name is 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene
PubChem CID174546861
Molecular FormulaC22H23BrO
Molecular Weight383.33 g/mol
Exact Mass382.09
IUPAC Name8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene
SMILESCC1=c2ccc3c(c2CCC1)CC=c1c(OC(C)C)c(Br)ccc1=3
InChIInChI=1S/C22H23BrO/c1-13(2)24-22-20-10-9-17-16-6-4-5-14(3)15(16)7-8-18(17)19(20)11-12-21(22)23/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyOBQZZJRLYNSWAM-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene (CID 174546861) is 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene is CC1=c2ccc3c(c2CCC1)CC=c1c(OC(C)C)c(Br)ccc1=3.
What is the InChIKey of 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene?
The InChIKey is OBQZZJRLYNSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO/c1-13(2)24-22-20-10-9-17-16-6-4-5-14(3)15(16)7-8-18(17)19(20)11-12-21(22)23/h7-8,10-13H,4-6,9H2,1-3H3.
What are the key properties of 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene?
8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene has a molecular weight of 383.33 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-7-propan-2-yloxy-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174546861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).