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

C26H24ClF2NO5 — CID 173093163

IUPAC2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
SMILESCCOc1c2c(c(OCC(F)F)c3ccccc13)CN(c1ccc(C(CC)C(=O)O)cc1Cl)C2=O
InChIInChI=1S/C26H24ClF2NO5/c1-3-15(26(32)33)14-9-10-20(19(27)11-14)30-12-18-22(25(30)31)24(34-4-2)17-8-6-5-7-16(17)23(18)35-13-21(28)29/h5-11,15,21H,3-4,12-13H2,1-2H3,(H,32,33)
InChIKeyZOLKPQNTOUEIAP-UHFFFAOYSA-N
MW503.93 g/mol
LogP6.27
Rot. Bonds9

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

2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid (PubChem CID 173093163) has the molecular formula C26H24ClF2NO5 and a molecular weight of 503.93 g/mol. Its IUPAC name is 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
PubChem CID173093163
Molecular FormulaC26H24ClF2NO5
Molecular Weight503.93 g/mol
Exact Mass503.13
IUPAC Name2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
SMILESCCOc1c2c(c(OCC(F)F)c3ccccc13)CN(c1ccc(C(CC)C(=O)O)cc1Cl)C2=O
InChIInChI=1S/C26H24ClF2NO5/c1-3-15(26(32)33)14-9-10-20(19(27)11-14)30-12-18-22(25(30)31)24(34-4-2)17-8-6-5-7-16(17)23(18)35-13-21(28)29/h5-11,15,21H,3-4,12-13H2,1-2H3,(H,32,33)
InChIKeyZOLKPQNTOUEIAP-UHFFFAOYSA-N
XLogP6.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The IUPAC name of 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid (CID 173093163) is 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The canonical SMILES for 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid is CCOc1c2c(c(OCC(F)F)c3ccccc13)CN(c1ccc(C(CC)C(=O)O)cc1Cl)C2=O.
What is the InChIKey of 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
The InChIKey is ZOLKPQNTOUEIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2NO5/c1-3-15(26(32)33)14-9-10-20(19(27)11-14)30-12-18-22(25(30)31)24(34-4-2)17-8-6-5-7-16(17)23(18)35-13-21(28)29/h5-11,15,21H,3-4,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid?
2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid has a molecular weight of 503.93 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 173093163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).