[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate

C20H22O4 — CID 122645757

IUPAC[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C20H22O4/c1-13-10-17(15-8-9-15)19(11-14(13)2)23-12-16-6-4-5-7-18(16)24-20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyRJINVDLLZJRYNA-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.91
Rot. Bonds5

About [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate

[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122645757) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122645757
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C20H22O4/c1-13-10-17(15-8-9-15)19(11-14(13)2)23-12-16-6-4-5-7-18(16)24-20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyRJINVDLLZJRYNA-UHFFFAOYSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646132
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
(2-ethylphenyl) methyl carbonate
CID 67179071
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate (CID 122645757) is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate is COC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is RJINVDLLZJRYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13-10-17(15-8-9-15)19(11-14(13)2)23-12-16-6-4-5-7-18(16)24-20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 326.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).