2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid

C24H21NO6 — CID 10223809

IUPAC2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C24H21NO6/c1-3-30-21-16-7-5-6-8-17(16)22(31-4-2)20-19(21)23(28)25(24(20)29)15-11-9-14(10-12-15)13-18(26)27/h5-12H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyLTYQNZUPTCIVLW-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.06
Rot. Bonds7

About 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 10223809) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID10223809
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C24H21NO6/c1-3-30-21-16-7-5-6-8-17(16)22(31-4-2)20-19(21)23(28)25(24(20)29)15-11-9-14(10-12-15)13-18(26)27/h5-12H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyLTYQNZUPTCIVLW-UHFFFAOYSA-N
XLogP4.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 10223809) is 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is LTYQNZUPTCIVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-3-30-21-16-7-5-6-8-17(16)22(31-4-2)20-19(21)23(28)25(24(20)29)15-11-9-14(10-12-15)13-18(26)27/h5-12H,3-4,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 419.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 10223809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).