[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

C21H18ClN3O6 — CID 57255601

IUPAC[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCCC(=O)N(C#N)OC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C21H18ClN3O6/c1-3-4-19(26)25(12-23)31-20(27)13(2)28-15-6-8-16(9-7-15)29-21-24-17-10-5-14(22)11-18(17)30-21/h5-11,13H,3-4H2,1-2H3
InChIKeyXKWJGWBWGNPFKQ-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.61
Rot. Bonds7

About [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 57255601) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID57255601
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCCC(=O)N(C#N)OC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C21H18ClN3O6/c1-3-4-19(26)25(12-23)31-20(27)13(2)28-15-6-8-16(9-7-15)29-21-24-17-10-5-14(22)11-18(17)30-21/h5-11,13H,3-4H2,1-2H3
InChIKeyXKWJGWBWGNPFKQ-UHFFFAOYSA-N
XLogP4.61
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
CID 175014262
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 67616847
butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 90941759
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 20501991
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-prop-2-ynoxypropanamide
CID 71815199
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide
CID 141423379
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-methylpropanamide
CID 68764158
6-chloro-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-1,3-benzoxazole
CID 86114524
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]propanamide
CID 141378389
methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 54135021
6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline
CID 175335419

Frequently Asked Questions

What is the IUPAC name of [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 57255601) is [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is CCCC(=O)N(C#N)OC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is XKWJGWBWGNPFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-3-4-19(26)25(12-23)31-20(27)13(2)28-15-6-8-16(9-7-15)29-21-24-17-10-5-14(22)11-18(17)30-21/h5-11,13H,3-4H2,1-2H3.
What are the key properties of [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 443.84 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 57255601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).