4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate

C22H26ClNO6 — CID 89219256

IUPAC4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)OCCCCON(O)O)cc1
InChIInChI=1S/C22H26ClNO6/c1-16(17-6-10-19(23)11-7-17)18-8-12-20(13-9-18)30-22(2,3)21(25)28-14-4-5-15-29-24(26)27/h6-13,26-27H,1,4-5,14-15H2,2-3H3
InChIKeyIXYPQCXBPXJXLF-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.89
Rot. Bonds11

About 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate

4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate (PubChem CID 89219256) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate
PubChem CID89219256
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)OCCCCON(O)O)cc1
InChIInChI=1S/C22H26ClNO6/c1-16(17-6-10-19(23)11-7-17)18-8-12-20(13-9-18)30-22(2,3)21(25)28-14-4-5-15-29-24(26)27/h6-13,26-27H,1,4-5,14-15H2,2-3H3
InChIKeyIXYPQCXBPXJXLF-UHFFFAOYSA-N
XLogP4.89
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3045194
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate (CID 89219256) is 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate is C=C(c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)OCCCCON(O)O)cc1.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate?
The InChIKey is IXYPQCXBPXJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-16(17-6-10-19(23)11-7-17)18-8-12-20(13-9-18)30-22(2,3)21(25)28-14-4-5-15-29-24(26)27/h6-13,26-27H,1,4-5,14-15H2,2-3H3.
What are the key properties of 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate?
4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate has a molecular weight of 435.90 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 89219256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).