2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid

C26H22ClNO5 — CID 50994757

IUPAC2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)oc4c3)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO5/c27-23-11-8-18(13-22(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-10-21-24(14-20)33-28(25(21)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
InChIKeyRGJRUFROGILIAI-UHFFFAOYSA-N
MW463.92 g/mol
LogP6.31
Rot. Bonds6

About 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50994757) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50994757
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)oc4c3)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO5/c27-23-11-8-18(13-22(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-10-21-24(14-20)33-28(25(21)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
InChIKeyRGJRUFROGILIAI-UHFFFAOYSA-N
XLogP6.31
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 50994757) is 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)oc4c3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is RGJRUFROGILIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c27-23-11-8-18(13-22(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-10-21-24(14-20)33-28(25(21)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31).
What are the key properties of 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 463.92 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzoxazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50994757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).