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

C26H27NO5 — CID 10113722

IUPAC2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C26H27NO5/c1-15(2)31-24-19-7-5-6-8-20(19)25(32-16(3)4)23-21(24)14-27(26(23)30)18-11-9-17(10-12-18)13-22(28)29/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)
InChIKeyHEIGNXONEPFJJA-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.20
Rot. Bonds7

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

2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (PubChem CID 10113722) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
PubChem CID10113722
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C26H27NO5/c1-15(2)31-24-19-7-5-6-8-20(19)25(32-16(3)4)23-21(24)14-27(26(23)30)18-11-9-17(10-12-18)13-22(28)29/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)
InChIKeyHEIGNXONEPFJJA-UHFFFAOYSA-N
XLogP5.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (CID 10113722) is 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is CC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The InChIKey is HEIGNXONEPFJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-15(2)31-24-19-7-5-6-8-20(19)25(32-16(3)4)23-21(24)14-27(26(23)30)18-11-9-17(10-12-18)13-22(28)29/h5-12,15-16H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 10113722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).