2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid

C24H20ClN3O5 — CID 166634941

IUPAC2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C24H20ClN3O5/c25-23-16(15-5-7-20-21(11-15)32-9-8-31-20)2-1-3-18(23)27-24-17-10-14(12-26-13-22(29)30)4-6-19(17)33-28-24/h1-7,10-11,26H,8-9,12-13H2,(H,27,28)(H,29,30)
InChIKeyMBGPVDUFCGNDMC-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.84
Rot. Bonds7

About 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid (PubChem CID 166634941) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid
PubChem CID166634941
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C24H20ClN3O5/c25-23-16(15-5-7-20-21(11-15)32-9-8-31-20)2-1-3-18(23)27-24-17-10-14(12-26-13-22(29)30)4-6-19(17)33-28-24/h1-7,10-11,26H,8-9,12-13H2,(H,27,28)(H,29,30)
InChIKeyMBGPVDUFCGNDMC-UHFFFAOYSA-N
XLogP4.84
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid (CID 166634941) is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid is O=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1.
What is the InChIKey of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The InChIKey is MBGPVDUFCGNDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c25-23-16(15-5-7-20-21(11-15)32-9-8-31-20)2-1-3-18(23)27-24-17-10-14(12-26-13-22(29)30)4-6-19(17)33-28-24/h1-7,10-11,26H,8-9,12-13H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid?
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid has a molecular weight of 465.89 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]acetic acid is sourced from PubChem (CID 166634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).