2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C22H19NO4 — CID 21079321

IUPAC2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(cc3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C22H19NO4/c1-2-27-21-18-6-4-3-5-15(18)12-16-13-23(22(26)20(16)21)17-9-7-14(8-10-17)11-19(24)25/h3-10,12H,2,11,13H2,1H3,(H,24,25)
InChIKeyUTKOXXRQVLOIHF-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079321) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID21079321
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(cc3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C22H19NO4/c1-2-27-21-18-6-4-3-5-15(18)12-16-13-23(22(26)20(16)21)17-9-7-14(8-10-17)11-19(24)25/h3-10,12H,2,11,13H2,1H3,(H,24,25)
InChIKeyUTKOXXRQVLOIHF-UHFFFAOYSA-N
XLogP4.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079321) is 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(cc3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is UTKOXXRQVLOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-27-21-18-6-4-3-5-15(18)12-16-13-23(22(26)20(16)21)17-9-7-14(8-10-17)11-19(24)25/h3-10,12H,2,11,13H2,1H3,(H,24,25).
What are the key properties of 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 361.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).