8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene

C22H21BrO — CID 175253719

IUPAC8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene
SMILESC=CCOc1c(Br)ccc2c1=CCc1c3c(ccc1=2)=C(C)CCC3
InChIInChI=1S/C22H21BrO/c1-3-13-24-22-20-10-9-17-16-6-4-5-14(2)15(16)7-8-18(17)19(20)11-12-21(22)23/h3,7-8,10-12H,1,4-6,9,13H2,2H3
InChIKeyXALQXONMDKAZMF-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.14
Rot. Bonds3

About 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene

8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene (PubChem CID 175253719) has the molecular formula C22H21BrO and a molecular weight of 381.31 g/mol. Its IUPAC name is 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene
PubChem CID175253719
Molecular FormulaC22H21BrO
Molecular Weight381.31 g/mol
Exact Mass380.08
IUPAC Name8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene
SMILESC=CCOc1c(Br)ccc2c1=CCc1c3c(ccc1=2)=C(C)CCC3
InChIInChI=1S/C22H21BrO/c1-3-13-24-22-20-10-9-17-16-6-4-5-14(2)15(16)7-8-18(17)19(20)11-12-21(22)23/h3,7-8,10-12H,1,4-6,9,13H2,2H3
InChIKeyXALQXONMDKAZMF-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene (CID 175253719) is 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene is C=CCOc1c(Br)ccc2c1=CCc1c3c(ccc1=2)=C(C)CCC3.
What is the InChIKey of 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene?
The InChIKey is XALQXONMDKAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO/c1-3-13-24-22-20-10-9-17-16-6-4-5-14(2)15(16)7-8-18(17)19(20)11-12-21(22)23/h3,7-8,10-12H,1,4-6,9,13H2,2H3.
What are the key properties of 8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene?
8-bromo-1-methyl-7-prop-2-enoxy-2,3,4,5-tetrahydrochrysene has a molecular weight of 381.31 g/mol, XLogP of 4.14, 3 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-prop-2-enoxy-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 175253719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).