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

C21H24O3 — CID 121367560

IUPACethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C
InChIInChI=1S/C21H24O3/c1-4-23-21(22)18-7-5-6-17(16-9-10-16)19(18)13-24-20-11-8-14(2)12-15(20)3/h5-8,11-12,16H,4,9-10,13H2,1-3H3
InChIKeyBYKSJVPJSZTLJB-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate (PubChem CID 121367560) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
PubChem CID121367560
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Nameethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C
InChIInChI=1S/C21H24O3/c1-4-23-21(22)18-7-5-6-17(16-9-10-16)19(18)13-24-20-11-8-14(2)12-15(20)3/h5-8,11-12,16H,4,9-10,13H2,1-3H3
InChIKeyBYKSJVPJSZTLJB-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
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
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-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
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 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
ethyl 2-cyclopropylbenzoate
CID 118105330
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate (CID 121367560) is ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate is CCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.
What is the InChIKey of ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is BYKSJVPJSZTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-23-21(22)18-7-5-6-17(16-9-10-16)19(18)13-24-20-11-8-14(2)12-15(20)3/h5-8,11-12,16H,4,9-10,13H2,1-3H3.
What are the key properties of ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate?
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 324.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 121367560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).