methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate

C20H22O3 — CID 121367539

IUPACmethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C
InChIInChI=1S/C20H22O3/c1-13-7-10-19(14(2)11-13)23-12-18-16(15-8-9-15)5-4-6-17(18)20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyAZGPXMZPUZBPPI-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.55
Rot. Bonds5

About methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate

methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate (PubChem CID 121367539) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
PubChem CID121367539
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C
InChIInChI=1S/C20H22O3/c1-13-7-10-19(14(2)11-13)23-12-18-16(15-8-9-15)5-4-6-17(18)20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyAZGPXMZPUZBPPI-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160725472
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160958267
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)
CID 159119511
methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate)
CID 161276136
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate (CID 121367539) is methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate is COC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.
What is the InChIKey of methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is AZGPXMZPUZBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-13-7-10-19(14(2)11-13)23-12-18-16(15-8-9-15)5-4-6-17(18)20(21)22-3/h4-7,10-11,15H,8-9,12H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 310.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 121367539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).