1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one

C17H19BrO2 — CID 102444270

IUPAC1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc2cc(C(=O)CC(C)(C)C)ccc2c1Br
InChIInChI=1S/C17H19BrO2/c1-17(2,3)10-14(19)12-5-7-13-11(9-12)6-8-15(20-4)16(13)18/h5-9H,10H2,1-4H3
InChIKeyHGRDTQUJYITDHM-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.23
Rot. Bonds3

About 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one

1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 102444270) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
PubChem CID102444270
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc2cc(C(=O)CC(C)(C)C)ccc2c1Br
InChIInChI=1S/C17H19BrO2/c1-17(2,3)10-14(19)12-5-7-13-11(9-12)6-8-15(20-4)16(13)18/h5-9H,10H2,1-4H3
InChIKeyHGRDTQUJYITDHM-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
CID 18462437
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
2-(5-bromo-6-methoxynaphthalen-2-yl)propanamide
CID 19821063
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile
CID 21494940
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 139635735
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one (CID 102444270) is 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one is COc1ccc2cc(C(=O)CC(C)(C)C)ccc2c1Br.
What is the InChIKey of 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is HGRDTQUJYITDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-17(2,3)10-14(19)12-5-7-13-11(9-12)6-8-15(20-4)16(13)18/h5-9H,10H2,1-4H3.
What are the key properties of 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one?
1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 335.24 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 102444270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).