2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C25H25NO6 — CID 68857677

IUPAC2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCC(C)Oc1c2c(c(OC)c3ccccc13)C(O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C25H25NO6/c1-4-14(2)32-23-18-8-6-5-7-17(18)22(31-3)20-21(23)25(30)26(24(20)29)16-11-9-15(10-12-16)13-19(27)28/h5-12,14,24,29H,4,13H2,1-3H3,(H,27,28)
InChIKeyRICWESRKQQFXSD-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 68857677) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID68857677
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCC(C)Oc1c2c(c(OC)c3ccccc13)C(O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIInChI=1S/C25H25NO6/c1-4-14(2)32-23-18-8-6-5-7-17(18)22(31-3)20-21(23)25(30)26(24(20)29)16-11-9-15(10-12-16)13-19(27)28/h5-12,14,24,29H,4,13H2,1-3H3,(H,27,28)
InChIKeyRICWESRKQQFXSD-UHFFFAOYSA-N
XLogP4.30
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 68857677) is 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCC(C)Oc1c2c(c(OC)c3ccccc13)C(O)N(c1ccc(CC(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is RICWESRKQQFXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-14(2)32-23-18-8-6-5-7-17(18)22(31-3)20-21(23)25(30)26(24(20)29)16-11-9-15(10-12-16)13-19(27)28/h5-12,14,24,29H,4,13H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 435.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-yloxy-1-hydroxy-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 68857677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).