ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate

C23H19NO3 — CID 162400173

IUPACethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C23H19NO3/c1-2-27-23(26)17-12-13-21(20(14-17)16-8-4-3-5-9-16)24-15-18-10-6-7-11-19(18)22(24)25/h3-14H,2,15H2,1H3
InChIKeyOJDJHSHHMRQENR-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.69
Rot. Bonds4

About ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate

ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate (PubChem CID 162400173) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
PubChem CID162400173
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Nameethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C23H19NO3/c1-2-27-23(26)17-12-13-21(20(14-17)16-8-4-3-5-9-16)24-15-18-10-6-7-11-19(18)22(24)25/h3-14H,2,15H2,1H3
InChIKeyOJDJHSHHMRQENR-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937399
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(3-cyano-4-phenylpyrrol-1-yl)-3-fluorobenzoate
CID 59477932
diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
CID 20862751
ethyl 4-azulen-2-ylbenzoate
CID 122206706
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
CID 135055607
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
ethyl 3-(2-methylphenyl)benzoate
CID 161279352

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate?
The IUPAC name of ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate (CID 162400173) is ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate.
What is the SMILES notation for ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate?
The canonical SMILES for ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate is CCOC(=O)c1ccc(N2Cc3ccccc3C2=O)c(-c2ccccc2)c1.
What is the InChIKey of ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate?
The InChIKey is OJDJHSHHMRQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-2-27-23(26)17-12-13-21(20(14-17)16-8-4-3-5-9-16)24-15-18-10-6-7-11-19(18)22(24)25/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate?
ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate has a molecular weight of 357.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate is sourced from PubChem (CID 162400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).