1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone

C20H17BrO — CID 174511889

IUPAC1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
SMILESCC(=O)C1C=c2c(ccc3c2=CCc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C20H17BrO/c1-12(22)14-3-2-13-4-7-18-17-9-6-16(21)10-15(17)5-8-19(18)20(13)11-14/h4,6-11,14H,2-3,5H2,1H3
InChIKeyNHCHFYQCJQBXHD-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.38
Rot. Bonds1

About 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone

1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone (PubChem CID 174511889) has the molecular formula C20H17BrO and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone.

Molecular Properties

Compound Name1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
PubChem CID174511889
Molecular FormulaC20H17BrO
Molecular Weight353.26 g/mol
Exact Mass352.05
IUPAC Name1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
SMILESCC(=O)C1C=c2c(ccc3c2=CCc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C20H17BrO/c1-12(22)14-3-2-13-4-7-18-17-9-6-16(21)10-15(17)5-8-19(18)20(13)11-14/h4,6-11,14H,2-3,5H2,1H3
InChIKeyNHCHFYQCJQBXHD-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

phenyl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511724
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250927
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
2-(benzylamino)-1-(1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 175248092
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511589
3-(3-methylphenyl)-1,2,3,6-tetrahydrochrysene
CID 174511764
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
7-bromo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 105484321
acetic acid;6-bromo-4-methyl-1,2-dihydronaphthalene
CID 67781269
6-bromo-2,3-dihydro-1H-inden-1-amine;methanamine
CID 174570808

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone?
The IUPAC name of 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone (CID 174511889) is 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone.
What is the SMILES notation for 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone?
The canonical SMILES for 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone is CC(=O)C1C=c2c(ccc3c2=CCc2cc(Br)ccc2-3)CC1.
What is the InChIKey of 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone?
The InChIKey is NHCHFYQCJQBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO/c1-12(22)14-3-2-13-4-7-18-17-9-6-16(21)10-15(17)5-8-19(18)20(13)11-14/h4,6-11,14H,2-3,5H2,1H3.
What are the key properties of 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone?
1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone has a molecular weight of 353.26 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone is sourced from PubChem (CID 174511889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).