ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate

C18H18O4 — CID 59654274

IUPACethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)cc1COc1ccc(C=O)cc1
InChIInChI=1S/C18H18O4/c1-3-21-18(20)17-9-4-13(2)10-15(17)12-22-16-7-5-14(11-19)6-8-16/h4-11H,3,12H2,1-2H3
InChIKeyXCKAJVPUIMOIAH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate

ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate (PubChem CID 59654274) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate
PubChem CID59654274
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)cc1COc1ccc(C=O)cc1
InChIInChI=1S/C18H18O4/c1-3-21-18(20)17-9-4-13(2)10-15(17)12-22-16-7-5-14(11-19)6-8-16/h4-11H,3,12H2,1-2H3
InChIKeyXCKAJVPUIMOIAH-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
ethyl 4-formyl-2-(4-formylbenzoyl)oxybenzoate
CID 168861948
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
lithium;ethyl 5-methyl-2-sulfamoyloxybenzoate;hydride
CID 174205093
2-[4-[(2,5-dimethylphenyl)methoxy]phenyl]acetaldehyde
CID 91241633
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate?
The IUPAC name of ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate (CID 59654274) is ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate.
What is the SMILES notation for ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate?
The canonical SMILES for ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate is CCOC(=O)c1ccc(C)cc1COc1ccc(C=O)cc1.
What is the InChIKey of ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate?
The InChIKey is XCKAJVPUIMOIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-21-18(20)17-9-4-13(2)10-15(17)12-22-16-7-5-14(11-19)6-8-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate?
ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-formylphenoxy)methyl]-4-methylbenzoate is sourced from PubChem (CID 59654274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).