1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol

C26H24ClN3O4 — CID 166625293

IUPAC1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIInChI=1S/C26H24ClN3O4/c27-25-19(17-5-7-23-24(13-17)33-11-10-32-23)2-1-3-21(25)28-26-20-12-16(4-6-22(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29)
InChIKeyYYOVKSJDZLWFCM-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.23
Rot. Bonds5

About 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 166625293) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID166625293
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIInChI=1S/C26H24ClN3O4/c27-25-19(17-5-7-23-24(13-17)33-11-10-32-23)2-1-3-21(25)28-26-20-12-16(4-6-22(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29)
InChIKeyYYOVKSJDZLWFCM-UHFFFAOYSA-N
XLogP5.23
TPSA79.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol (CID 166625293) is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1.
What is the InChIKey of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is YYOVKSJDZLWFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c27-25-19(17-5-7-23-24(13-17)33-11-10-32-23)2-1-3-21(25)28-26-20-12-16(4-6-22(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29).
What are the key properties of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol?
1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 477.95 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166625293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).