1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C25H22ClN3O3 — CID 166628610

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C25H22ClN3O3/c26-23-19(17-5-2-1-3-6-17)7-4-8-21(23)27-24-20-13-16(9-10-22(20)32-28-24)14-29-12-11-18(15-29)25(30)31/h1-10,13,18H,11-12,14-15H2,(H,27,28)(H,30,31)
InChIKeyXLERULNHRIPACL-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.80
Rot. Bonds6

About 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166628610) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID166628610
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C25H22ClN3O3/c26-23-19(17-5-2-1-3-6-17)7-4-8-21(23)27-24-20-13-16(9-10-22(20)32-28-24)14-29-12-11-18(15-29)25(30)31/h1-10,13,18H,11-12,14-15H2,(H,27,28)(H,30,31)
InChIKeyXLERULNHRIPACL-UHFFFAOYSA-N
XLogP5.80
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.80
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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 166628610) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XLERULNHRIPACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-23-19(17-5-2-1-3-6-17)7-4-8-21(23)27-24-20-13-16(9-10-22(20)32-28-24)14-29-12-11-18(15-29)25(30)31/h1-10,13,18H,11-12,14-15H2,(H,27,28)(H,30,31).
What are the key properties of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 5.80, 6 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166628610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).