1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene

C17H15Cl2FO2 — CID 59004959

IUPAC1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene
SMILESCOc1c(OCC2CC2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2FO2/c1-21-17-12(16-13(18)3-2-4-14(16)19)7-11(20)8-15(17)22-9-10-5-6-10/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyPIUQJBJTKJESOJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP5.60
Rot. Bonds5

About 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene

1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene (PubChem CID 59004959) has the molecular formula C17H15Cl2FO2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene
PubChem CID59004959
Molecular FormulaC17H15Cl2FO2
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene
SMILESCOc1c(OCC2CC2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2FO2/c1-21-17-12(16-13(18)3-2-4-14(16)19)7-11(20)8-15(17)22-9-10-5-6-10/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyPIUQJBJTKJESOJ-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.21
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene?
The IUPAC name of 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene (CID 59004959) is 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene.
What is the SMILES notation for 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene?
The canonical SMILES for 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene is COc1c(OCC2CC2)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene?
The InChIKey is PIUQJBJTKJESOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FO2/c1-21-17-12(16-13(18)3-2-4-14(16)19)7-11(20)8-15(17)22-9-10-5-6-10/h2-4,7-8,10H,5-6,9H2,1H3.
What are the key properties of 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene?
1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene has a molecular weight of 341.21 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxy)-3-(2,6-dichlorophenyl)-5-fluoro-2-methoxybenzene is sourced from PubChem (CID 59004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).