2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid

C26H23ClF3NO6 — CID 87387761

IUPAC2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
SMILESCCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1Cl)C2O
InChIInChI=1S/C26H23ClF3NO6/c1-3-14(25(34)35)13-9-10-18(17(27)11-13)31-23(32)19-20(24(31)33)22(37-12-26(28,29)30)16-8-6-5-7-15(16)21(19)36-4-2/h5-11,14,23,32H,3-4,12H2,1-2H3,(H,34,35)
InChIKeyJGVFQJFYUDLBKN-UHFFFAOYSA-N
MW537.92 g/mol
LogP6.06
Rot. Bonds8

About 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid

2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid (PubChem CID 87387761) has the molecular formula C26H23ClF3NO6 and a molecular weight of 537.92 g/mol. Its IUPAC name is 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
PubChem CID87387761
Molecular FormulaC26H23ClF3NO6
Molecular Weight537.92 g/mol
Exact Mass537.12
IUPAC Name2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
SMILESCCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1Cl)C2O
InChIInChI=1S/C26H23ClF3NO6/c1-3-14(25(34)35)13-9-10-18(17(27)11-13)31-23(32)19-20(24(31)33)22(37-12-26(28,29)30)16-8-6-5-7-15(16)21(19)36-4-2/h5-11,14,23,32H,3-4,12H2,1-2H3,(H,34,35)
InChIKeyJGVFQJFYUDLBKN-UHFFFAOYSA-N
XLogP6.06
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The IUPAC name of 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid (CID 87387761) is 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The canonical SMILES for 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid is CCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1Cl)C2O.
What is the InChIKey of 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The InChIKey is JGVFQJFYUDLBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO6/c1-3-14(25(34)35)13-9-10-18(17(27)11-13)31-23(32)19-20(24(31)33)22(37-12-26(28,29)30)16-8-6-5-7-15(16)21(19)36-4-2/h5-11,14,23,32H,3-4,12H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid has a molecular weight of 537.92 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 87387761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).