2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

C28H20ClNO4 — CID 50993968

IUPAC2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(c3ccccc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H20ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h1-15H,16-17H2,(H,32,33)
InChIKeyWSJJJSYOUXIKQC-UHFFFAOYSA-N
MW469.92 g/mol
LogP6.44
Rot. Bonds6

About 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50993968) has the molecular formula C28H20ClNO4 and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50993968
Molecular FormulaC28H20ClNO4
Molecular Weight469.92 g/mol
Exact Mass469.11
IUPAC Name2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(c3ccccc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H20ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h1-15H,16-17H2,(H,32,33)
InChIKeyWSJJJSYOUXIKQC-UHFFFAOYSA-N
XLogP6.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 50993968) is 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(c3ccccc3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is WSJJJSYOUXIKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h1-15H,16-17H2,(H,32,33).
What are the key properties of 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 469.92 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(1-oxo-2-phenyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).