ethyl 4-[(4-methylphenyl)methyl]benzoate

C17H18O2 — CID 53487512

IUPACethyl 4-[(4-methylphenyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O2/c1-3-19-17(18)16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyBKTXNQUUFITDEC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.76
Rot. Bonds4

About ethyl 4-[(4-methylphenyl)methyl]benzoate

ethyl 4-[(4-methylphenyl)methyl]benzoate (PubChem CID 53487512) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)methyl]benzoate
PubChem CID53487512
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Nameethyl 4-[(4-methylphenyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O2/c1-3-19-17(18)16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyBKTXNQUUFITDEC-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 4-(furan-3-ylmethyl)benzoate
CID 101411930
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)methyl]benzoate?
The IUPAC name of ethyl 4-[(4-methylphenyl)methyl]benzoate (CID 53487512) is ethyl 4-[(4-methylphenyl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)methyl]benzoate is CCOC(=O)c1ccc(Cc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)methyl]benzoate?
The InChIKey is BKTXNQUUFITDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-19-17(18)16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylphenyl)methyl]benzoate?
ethyl 4-[(4-methylphenyl)methyl]benzoate has a molecular weight of 254.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 53487512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).