[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate

C18H18F2O5 — CID 122645423

IUPAC[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C18H18F2O5/c1-11-6-7-15(13(8-11)17(19)20)24-10-14-12(9-21)4-3-5-16(14)25-18(22)23-2/h3-8,17,21H,9-10H2,1-2H3
InChIKeyXDPUTTZLSBMJAY-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.15
Rot. Bonds6

About [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate

[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate (PubChem CID 122645423) has the molecular formula C18H18F2O5 and a molecular weight of 352.33 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
PubChem CID122645423
Molecular FormulaC18H18F2O5
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C18H18F2O5/c1-11-6-7-15(13(8-11)17(19)20)24-10-14-12(9-21)4-3-5-16(14)25-18(22)23-2/h3-8,17,21H,9-10H2,1-2H3
InChIKeyXDPUTTZLSBMJAY-UHFFFAOYSA-N
XLogP4.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.15
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

(2E,4E)-5-[2-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 9867254
(3E,5E)-6-[3-(3,4-Bis-hydroxymethylbenzyloxy)-phenyl]-1,1,1-trifluoro-2-trifluoromethylocta-3,5-dien-2-ol
CID 59263692
4-[4-[2-Fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134133297
4-[4-[2-Fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134157207
3-[4-[[2-Methoxy-5-(trifluoromethyl)phenyl]methoxy]-3-methylphenyl]propanoic acid
CID 137633536
3-[3-Methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 137638995
4-[4-[2,3-Difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-2,6-dimethylphenoxy]butanoic acid
CID 145985219
(2-Ethoxynaphthalen-1-yl)methanol
CID 896304
1-[3-[[3-(Trifluoromethyl)phenyl]methoxy]phenyl]hexan-1-ol
CID 21288515
3-[4-[[2-Hydroxy-5-(trifluoromethyl)phenyl]methoxy]-3-methylphenyl]propanoic acid
CID 137653973
6,11-Dihydro-11-hydroxydibenz[b,e]oxepin-2-ethanol
CID 12330037
2-(7-Acetyloxy-1-hydroxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl acetate
CID 137658561

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate (CID 122645423) is [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate is COC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
The InChIKey is XDPUTTZLSBMJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O5/c1-11-6-7-15(13(8-11)17(19)20)24-10-14-12(9-21)4-3-5-16(14)25-18(22)23-2/h3-8,17,21H,9-10H2,1-2H3.
What are the key properties of [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate?
[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate has a molecular weight of 352.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122645423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).