7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene

C16H15BrO2 — CID 104707526

IUPAC7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(OCC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15BrO2/c1-18-13-6-7-16(15(17)9-13)19-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10H2,1H3
InChIKeyNKOSRPZHGFJSSO-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.18
Rot. Bonds4

About 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 104707526) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID104707526
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(OCC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15BrO2/c1-18-13-6-7-16(15(17)9-13)19-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10H2,1H3
InChIKeyNKOSRPZHGFJSSO-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
CID 82003693
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanamine
CID 66394870
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride
CID 66417913
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
7-[(4-bromo-3-fluorophenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419906
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
CID 83145829
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
CID 66417756
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
CID 66397004

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 104707526) is 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene is COc1ccc(OCC2Cc3ccccc32)c(Br)c1.
What is the InChIKey of 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is NKOSRPZHGFJSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-18-13-6-7-16(15(17)9-13)19-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10H2,1H3.
What are the key properties of 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 319.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 104707526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).