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

C22H17NO6 — CID 21079296

IUPAC2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCOc1c2c(c(OC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C22H17NO6/c1-28-19-14-5-3-4-6-15(14)20(29-2)18-17(19)21(26)23(22(18)27)13-9-7-12(8-10-13)11-16(24)25/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyDWHWFPARUZAYDV-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.28
Rot. Bonds5

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

2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079296) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID21079296
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCOc1c2c(c(OC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C22H17NO6/c1-28-19-14-5-3-4-6-15(14)20(29-2)18-17(19)21(26)23(22(18)27)13-9-7-12(8-10-13)11-16(24)25/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyDWHWFPARUZAYDV-UHFFFAOYSA-N
XLogP3.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(4,9-bis(difluoromethoxy)-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53324453
N-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53325767
2,3-Dihydroindol-1-yl-(3-methoxynaphthalen-2-yl)methanone
CID 2634576
[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 10113722
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299
2-(4-(4,9-Diethoxy-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)acetic acid
CID 10223809
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10276417
(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CID 16678098
{4-[4,9-Bis(ethyloxy)-6-fluoro-1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl]phenyl}acetic acid
CID 17747304
2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079274
2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079296) is 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid is COc1c2c(c(OC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is DWHWFPARUZAYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-28-19-14-5-3-4-6-15(14)20(29-2)18-17(19)21(26)23(22(18)27)13-9-7-12(8-10-13)11-16(24)25/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 391.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).