1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol

C24H22ClN3O2 — CID 166629764

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C24H22ClN3O2/c25-23-19(17-5-2-1-3-6-17)7-4-8-21(23)26-24-20-13-16(9-10-22(20)30-27-24)14-28-12-11-18(29)15-28/h1-10,13,18,29H,11-12,14-15H2,(H,26,27)
InChIKeyAXGOCQXCNRJWCK-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.46
Rot. Bonds5

About 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 166629764) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID166629764
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C24H22ClN3O2/c25-23-19(17-5-2-1-3-6-17)7-4-8-21(23)26-24-20-13-16(9-10-22(20)30-27-24)14-28-12-11-18(29)15-28/h1-10,13,18,29H,11-12,14-15H2,(H,26,27)
InChIKeyAXGOCQXCNRJWCK-UHFFFAOYSA-N
XLogP5.46
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol (CID 166629764) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is AXGOCQXCNRJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-23-19(17-5-2-1-3-6-17)7-4-8-21(23)26-24-20-13-16(9-10-22(20)30-27-24)14-28-12-11-18(29)15-28/h1-10,13,18,29H,11-12,14-15H2,(H,26,27).
What are the key properties of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 419.91 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166629764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).