ethyl 3-benzyl-4-methylbenzoate

C17H18O2 — CID 86240773

IUPACethyl 3-benzyl-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(Cc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-3-19-17(18)15-10-9-13(2)16(12-15)11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
InChIKeyWRYNDGGVKOHSHD-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.76
Rot. Bonds4

About ethyl 3-benzyl-4-methylbenzoate

ethyl 3-benzyl-4-methylbenzoate (PubChem CID 86240773) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-methylbenzoate
PubChem CID86240773
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-benzyl-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(Cc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-3-19-17(18)15-10-9-13(2)16(12-15)11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
InChIKeyWRYNDGGVKOHSHD-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

3-benzyl-4-methylbenzoic acid
CID 22349488
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl 4-[(4-methylphenyl)methyl]naphthalene-2-carboxylate
CID 135069331

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methylbenzoate?
The IUPAC name of ethyl 3-benzyl-4-methylbenzoate (CID 86240773) is ethyl 3-benzyl-4-methylbenzoate.
What is the SMILES notation for ethyl 3-benzyl-4-methylbenzoate?
The canonical SMILES for ethyl 3-benzyl-4-methylbenzoate is CCOC(=O)c1ccc(C)c(Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-benzyl-4-methylbenzoate?
The InChIKey is WRYNDGGVKOHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-19-17(18)15-10-9-13(2)16(12-15)11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 3-benzyl-4-methylbenzoate?
ethyl 3-benzyl-4-methylbenzoate 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 3-benzyl-4-methylbenzoate is sourced from PubChem (CID 86240773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).