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

C23H21NO4 — CID 21079313

IUPAC2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2c(cc3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C23H21NO4/c1-2-11-28-22-18-6-4-3-5-16(18)13-19-20(22)14-24(23(19)27)17-9-7-15(8-10-17)12-21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26)
InChIKeyGDCVFVUERXNFDA-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.42
Rot. Bonds6

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

2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079313) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID21079313
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2c(cc3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C23H21NO4/c1-2-11-28-22-18-6-4-3-5-16(18)13-19-20(22)14-24(23(19)27)17-9-7-15(8-10-17)12-21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26)
InChIKeyGDCVFVUERXNFDA-UHFFFAOYSA-N
XLogP4.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079313) is 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCCOc1c2c(cc3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is GDCVFVUERXNFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-2-11-28-22-18-6-4-3-5-16(18)13-19-20(22)14-24(23(19)27)17-9-7-15(8-10-17)12-21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26).
What are the key properties of 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 375.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).