[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate

C18H19FO5 — CID 122645682

IUPAC[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C18H19FO5/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-20)5-4-6-16(14)24-18(21)22-3/h4-8,20H,9-10H2,1-3H3
InChIKeyLXMRSTUSUDGRLF-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.66
Rot. Bonds5

About [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate

[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate (PubChem CID 122645682) has the molecular formula C18H19FO5 and a molecular weight of 334.34 g/mol. Its IUPAC name is [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
PubChem CID122645682
Molecular FormulaC18H19FO5
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C18H19FO5/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-20)5-4-6-16(14)24-18(21)22-3/h4-8,20H,9-10H2,1-3H3
InChIKeyLXMRSTUSUDGRLF-UHFFFAOYSA-N
XLogP3.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645423
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate
CID 129039351
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]acetate
CID 129039037
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate (CID 122645682) is [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate is COC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F.
What is the InChIKey of [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The InChIKey is LXMRSTUSUDGRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-20)5-4-6-16(14)24-18(21)22-3/h4-8,20H,9-10H2,1-3H3.
What are the key properties of [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate has a molecular weight of 334.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122645682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).