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

C17H17ClO2 — CID 66417199

IUPAC7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc(CCl)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C17H17ClO2/c1-19-17-8-12(10-18)6-7-16(17)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14H,9-11H2,1H3
InChIKeyNMMWUDRXPKBPNP-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.15
Rot. Bonds5

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

7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66417199) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66417199
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc(CCl)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C17H17ClO2/c1-19-17-8-12(10-18)6-7-16(17)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14H,9-11H2,1H3
InChIKeyNMMWUDRXPKBPNP-UHFFFAOYSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
CID 66418487
1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 107691161
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
3-[(4-ethyl-2-methoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 107667679
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-chlorophenyl]-N-methylmethanamine
CID 66419464
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
CID 82003693
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]propan-2-amine
CID 107700921

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66417199) is 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene is COc1cc(CCl)ccc1OCC1Cc2ccccc21.
What is the InChIKey of 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is NMMWUDRXPKBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-19-17-8-12(10-18)6-7-16(17)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14H,9-11H2,1H3.
What are the key properties of 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 288.77 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66417199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).