[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate

C20H27ClO5 — CID 20813238

IUPAC[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
SMILESCCC(C)(Cl)C(=O)OC(C)(CC(=O)OC1CCCCO1)c1ccccc1
InChIInChI=1S/C20H27ClO5/c1-4-19(2,21)18(23)26-20(3,15-10-6-5-7-11-15)14-16(22)25-17-12-8-9-13-24-17/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3
InChIKeyHKIYUYLRZNUTLY-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.31
Rot. Bonds7

About [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate

[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate (PubChem CID 20813238) has the molecular formula C20H27ClO5 and a molecular weight of 382.88 g/mol. Its IUPAC name is [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate.

Molecular Properties

Compound Name[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
PubChem CID20813238
Molecular FormulaC20H27ClO5
Molecular Weight382.88 g/mol
Exact Mass382.15
IUPAC Name[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
SMILESCCC(C)(Cl)C(=O)OC(C)(CC(=O)OC1CCCCO1)c1ccccc1
InChIInChI=1S/C20H27ClO5/c1-4-19(2,21)18(23)26-20(3,15-10-6-5-7-11-15)14-16(22)25-17-12-8-9-13-24-17/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3
InChIKeyHKIYUYLRZNUTLY-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl butanoate
CID 14932559
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
CID 106509550
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54232964
oxan-2-yl octanoate
CID 23405562
1-(oxan-2-yl)-1-phenylethanol
CID 102596007

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate?
The IUPAC name of [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate (CID 20813238) is [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate.
What is the SMILES notation for [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate?
The canonical SMILES for [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate is CCC(C)(Cl)C(=O)OC(C)(CC(=O)OC1CCCCO1)c1ccccc1.
What is the InChIKey of [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate?
The InChIKey is HKIYUYLRZNUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClO5/c1-4-19(2,21)18(23)26-20(3,15-10-6-5-7-11-15)14-16(22)25-17-12-8-9-13-24-17/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3.
What are the key properties of [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate?
[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate has a molecular weight of 382.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate is sourced from PubChem (CID 20813238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).