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

C25H25NO5 — CID 21079283

IUPAC2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1C)C2
InChIInChI=1S/C25H25NO5/c1-4-30-23-17-8-6-7-9-18(17)24(31-5-2)22-19(23)14-26(25(22)29)20-11-10-16(12-15(20)3)13-21(27)28/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)
InChIKeyCBGFCMASFKTGNO-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.73
Rot. Bonds7

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

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid (PubChem CID 21079283) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
PubChem CID21079283
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1C)C2
InChIInChI=1S/C25H25NO5/c1-4-30-23-17-8-6-7-9-18(17)24(31-5-2)22-19(23)14-26(25(22)29)20-11-10-16(12-15(20)3)13-21(27)28/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)
InChIKeyCBGFCMASFKTGNO-UHFFFAOYSA-N
XLogP4.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid (CID 21079283) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1C)C2.
What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid?
The InChIKey is CBGFCMASFKTGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-4-30-23-17-8-6-7-9-18(17)24(31-5-2)22-19(23)14-26(25(22)29)20-11-10-16(12-15(20)3)13-21(27)28/h6-12H,4-5,13-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid?
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid has a molecular weight of 419.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid is sourced from PubChem (CID 21079283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).