ethyl 3-(4-ethoxycarbonylphenyl)benzoate

C18H18O4 — CID 10859487

IUPACethyl 3-(4-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C18H18O4/c1-3-21-17(19)14-10-8-13(9-11-14)15-6-5-7-16(12-15)18(20)22-4-2/h5-12H,3-4H2,1-2H3
InChIKeyJKGNFHCYJNEPHP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.71
Rot. Bonds5

About ethyl 3-(4-ethoxycarbonylphenyl)benzoate

ethyl 3-(4-ethoxycarbonylphenyl)benzoate (PubChem CID 10859487) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-(4-ethoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxycarbonylphenyl)benzoate
PubChem CID10859487
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl 3-(4-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C18H18O4/c1-3-21-17(19)14-10-8-13(9-11-14)15-6-5-7-16(12-15)18(20)22-4-2/h5-12H,3-4H2,1-2H3
InChIKeyJKGNFHCYJNEPHP-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 4-azulen-2-ylbenzoate
CID 122206706
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl benzene-1,3-dicarboxylate
CID 12491
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 3-(6-oxo-1H-pyridin-3-yl)benzoate
CID 122358497
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 3-(2-methylphenyl)benzoate
CID 161279352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxycarbonylphenyl)benzoate?
The IUPAC name of ethyl 3-(4-ethoxycarbonylphenyl)benzoate (CID 10859487) is ethyl 3-(4-ethoxycarbonylphenyl)benzoate.
What is the SMILES notation for ethyl 3-(4-ethoxycarbonylphenyl)benzoate?
The canonical SMILES for ethyl 3-(4-ethoxycarbonylphenyl)benzoate is CCOC(=O)c1ccc(-c2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-(4-ethoxycarbonylphenyl)benzoate?
The InChIKey is JKGNFHCYJNEPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-21-17(19)14-10-8-13(9-11-14)15-6-5-7-16(12-15)18(20)22-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxycarbonylphenyl)benzoate?
ethyl 3-(4-ethoxycarbonylphenyl)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxycarbonylphenyl)benzoate is sourced from PubChem (CID 10859487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).