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

C16H15O3- — CID 7017094

IUPAC4-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)19-10-13-4-6-14(7-5-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1
InChIKeyBBTKLRFROISVMD-UHFFFAOYSA-M
MW255.29 g/mol
LogP2.25
Rot. Bonds4

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

4-[(2,4-dimethylphenoxy)methyl]benzoate (PubChem CID 7017094) has the molecular formula C16H15O3- and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name4-[(2,4-dimethylphenoxy)methyl]benzoate
PubChem CID7017094
Molecular FormulaC16H15O3-
Molecular Weight255.29 g/mol
Exact Mass255.10
IUPAC Name4-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)19-10-13-4-6-14(7-5-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1
InChIKeyBBTKLRFROISVMD-UHFFFAOYSA-M
XLogP2.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
CID 105344783
4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 4053070
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
4-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 114486236
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]benzoate (CID 7017094) is 4-[(2,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for 4-[(2,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for 4-[(2,4-dimethylphenoxy)methyl]benzoate is Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is BBTKLRFROISVMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)19-10-13-4-6-14(7-5-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 4-[(2,4-dimethylphenoxy)methyl]benzoate?
4-[(2,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 255.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 7017094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).