methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate

C18H18O4 — CID 590963

IUPACmethyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3
InChIKeyVCKIQSATAZPKJV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.05
Rot. Bonds5

About methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate

methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate (PubChem CID 590963) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
PubChem CID590963
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3
InChIKeyVCKIQSATAZPKJV-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate (CID 590963) is methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The InChIKey is VCKIQSATAZPKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate?
methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate is sourced from PubChem (CID 590963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).