7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone

C17H21BrO2 — CID 104657025

IUPAC7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2C3CCCCC32)cc1Br
InChIInChI=1S/C17H21BrO2/c1-2-9-20-15-8-7-11(10-14(15)18)17(19)16-12-5-3-4-6-13(12)16/h7-8,10,12-13,16H,2-6,9H2,1H3
InChIKeyLTAJKYJAMIEXJG-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.86
Rot. Bonds5

About 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone

7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone (PubChem CID 104657025) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
PubChem CID104657025
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2C3CCCCC32)cc1Br
InChIInChI=1S/C17H21BrO2/c1-2-9-20-15-8-7-11(10-14(15)18)17(19)16-12-5-3-4-6-13(12)16/h7-8,10,12-13,16H,2-6,9H2,1H3
InChIKeyLTAJKYJAMIEXJG-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551813
cyclohexyl-(3,4-dipropoxyphenyl)methanone
CID 82550226
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
(3-bromo-4-propoxyphenyl)-(4-chloro-3-fluorophenyl)methanone
CID 107998416
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
CID 15943284
(3-bromo-4-propoxyphenyl)-(3,5-difluorophenyl)methanone
CID 104656996
(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide
CID 4959507
3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17342734

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone (CID 104657025) is 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)C2C3CCCCC32)cc1Br.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone?
The InChIKey is LTAJKYJAMIEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-2-9-20-15-8-7-11(10-14(15)18)17(19)16-12-5-3-4-6-13(12)16/h7-8,10,12-13,16H,2-6,9H2,1H3.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone?
7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone has a molecular weight of 337.26 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone is sourced from PubChem (CID 104657025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).