[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate

C26H22ClN3O6 — CID 175576337

IUPAC[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
SMILESCCC(O)C(=O)ON=Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIInChI=1S/C26H22ClN3O6/c1-2-20(31)26(32)36-28-14-15-6-8-18-22(12-15)35-30-25(18)29-19-5-3-4-17(24(19)27)16-7-9-21-23(13-16)34-11-10-33-21/h3-9,12-14,20,31H,2,10-11H2,1H3,(H,29,30)
InChIKeySLWOEPAMGOPBRC-UHFFFAOYSA-N
MW507.93 g/mol
LogP5.31
Rot. Bonds7

About [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate

[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate (PubChem CID 175576337) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate.

Molecular Properties

Compound Name[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
PubChem CID175576337
Molecular FormulaC26H22ClN3O6
Molecular Weight507.93 g/mol
Exact Mass507.12
IUPAC Name[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
SMILESCCC(O)C(=O)ON=Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIInChI=1S/C26H22ClN3O6/c1-2-20(31)26(32)36-28-14-15-6-8-18-22(12-15)35-30-25(18)29-19-5-3-4-17(24(19)27)16-7-9-21-23(13-16)34-11-10-33-21/h3-9,12-14,20,31H,2,10-11H2,1H3,(H,29,30)
InChIKeySLWOEPAMGOPBRC-UHFFFAOYSA-N
XLogP5.31
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate?
The IUPAC name of [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate (CID 175576337) is [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate.
What is the SMILES notation for [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate?
The canonical SMILES for [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate is CCC(O)C(=O)ON=Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1.
What is the InChIKey of [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate?
The InChIKey is SLWOEPAMGOPBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-2-20(31)26(32)36-28-14-15-6-8-18-22(12-15)35-30-25(18)29-19-5-3-4-17(24(19)27)16-7-9-21-23(13-16)34-11-10-33-21/h3-9,12-14,20,31H,2,10-11H2,1H3,(H,29,30).
What are the key properties of [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate?
[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate has a molecular weight of 507.93 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate is sourced from PubChem (CID 175576337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).