2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C24H22ClNO5 — CID 21079275

IUPAC2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2
InChIInChI=1S/C24H22ClNO5/c1-3-30-22-15-7-5-6-8-16(15)23(31-4-2)21-17(22)13-26(24(21)29)19-10-9-14(11-18(19)25)12-20(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,27,28)
InChIKeyOONQJRXKPGPSNP-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.08
Rot. Bonds7

About 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079275) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID21079275
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2
InChIInChI=1S/C24H22ClNO5/c1-3-30-22-15-7-5-6-8-16(15)23(31-4-2)21-17(22)13-26(24(21)29)19-10-9-14(11-18(19)25)12-20(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,27,28)
InChIKeyOONQJRXKPGPSNP-UHFFFAOYSA-N
XLogP5.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079275) is 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2.
What is the InChIKey of 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is OONQJRXKPGPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-3-30-22-15-7-5-6-8-16(15)23(31-4-2)21-17(22)13-26(24(21)29)19-10-9-14(11-18(19)25)12-20(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 439.90 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).