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

C25H20ClNO4 — CID 50993967

IUPAC2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4/c26-23-9-4-17(12-22(23)25(29)30)16-3-1-2-15(10-16)14-31-20-7-8-21-18(11-20)13-27(24(21)28)19-5-6-19/h1-4,7-12,19H,5-6,13-14H2,(H,29,30)
InChIKeyGOWMLURUVOXADH-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.40
Rot. Bonds6

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

2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50993967) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50993967
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4/c26-23-9-4-17(12-22(23)25(29)30)16-3-1-2-15(10-16)14-31-20-7-8-21-18(11-20)13-27(24(21)28)19-5-6-19/h1-4,7-12,19H,5-6,13-14H2,(H,29,30)
InChIKeyGOWMLURUVOXADH-UHFFFAOYSA-N
XLogP5.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.40
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-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 50993967) is 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is GOWMLURUVOXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c26-23-9-4-17(12-22(23)25(29)30)16-3-1-2-15(10-16)14-31-20-7-8-21-18(11-20)13-27(24(21)28)19-5-6-19/h1-4,7-12,19H,5-6,13-14H2,(H,29,30).
What are the key properties of 2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 433.89 g/mol, XLogP of 5.40, 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-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).