1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone

C18H19ClO3 — CID 2803619

IUPAC1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19ClO3/c1-11-7-16(8-12(2)18(11)19)22-10-15-9-14(13(3)20)5-6-17(15)21-4/h5-9H,10H2,1-4H3
InChIKeyPLBWJRYDDBHHNU-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone

1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone (PubChem CID 2803619) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
PubChem CID2803619
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19ClO3/c1-11-7-16(8-12(2)18(11)19)22-10-15-9-14(13(3)20)5-6-17(15)21-4/h5-9H,10H2,1-4H3
InChIKeyPLBWJRYDDBHHNU-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone (CID 2803619) is 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone?
The InChIKey is PLBWJRYDDBHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-11-7-16(8-12(2)18(11)19)22-10-15-9-14(13(3)20)5-6-17(15)21-4/h5-9H,10H2,1-4H3.
What are the key properties of 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone?
1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone has a molecular weight of 318.80 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2803619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).