2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid

C24H20F3NO5 — CID 24738878

IUPAC2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2
InChIInChI=1S/C24H20F3NO5/c1-2-9-32-21-14-5-3-4-6-15(14)22(33-24(26)27)20-16(21)12-28(23(20)31)18-8-7-13(10-17(18)25)11-19(29)30/h3-8,10,24H,2,9,11-12H2,1H3,(H,29,30)
InChIKeyOLIFRXNUKPDGGF-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.16
Rot. Bonds8

About 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid

2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (PubChem CID 24738878) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
PubChem CID24738878
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2
InChIInChI=1S/C24H20F3NO5/c1-2-9-32-21-14-5-3-4-6-15(14)22(33-24(26)27)20-16(21)12-28(23(20)31)18-8-7-13(10-17(18)25)11-19(29)30/h3-8,10,24H,2,9,11-12H2,1H3,(H,29,30)
InChIKeyOLIFRXNUKPDGGF-UHFFFAOYSA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (CID 24738878) is 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is CCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The InChIKey is OLIFRXNUKPDGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-2-9-32-21-14-5-3-4-6-15(14)22(33-24(26)27)20-16(21)12-28(23(20)31)18-8-7-13(10-17(18)25)11-19(29)30/h3-8,10,24H,2,9,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid has a molecular weight of 459.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 24738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).