1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one

C14H17ClO2 — CID 81236403

IUPAC1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
SMILESO=C(CCC1CCCO1)C(Cl)c1ccccc1
InChIInChI=1S/C14H17ClO2/c15-14(11-5-2-1-3-6-11)13(16)9-8-12-7-4-10-17-12/h1-3,5-6,12,14H,4,7-10H2
InChIKeyYOULHABFNGBSTI-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.49
Rot. Bonds5

About 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one

1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one (PubChem CID 81236403) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one.

Molecular Properties

Compound Name1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
PubChem CID81236403
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
SMILESO=C(CCC1CCCO1)C(Cl)c1ccccc1
InChIInChI=1S/C14H17ClO2/c15-14(11-5-2-1-3-6-11)13(16)9-8-12-7-4-10-17-12/h1-3,5-6,12,14H,4,7-10H2
InChIKeyYOULHABFNGBSTI-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-5-(oxolan-2-yl)-2-phenylpentan-3-one
CID 116567022
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 61435349
2-(2-chlorophenyl)-3-oxo-5-(oxolan-2-yl)pentanenitrile
CID 65155584
1-amino-7-(oxolan-2-yl)-1-phenylheptan-4-one
CID 116570924
3-[(2S)-oxolan-2-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 166301428
3-[(2S)-oxolan-2-yl]-N-[(3R)-3-phenylbutyl]propanamide
CID 94821729
2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]-2-phenylacetamide
CID 61251530
N-(2-chloro-2-phenylethyl)-2-(oxolan-2-yl)acetamide
CID 113271343
4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201385
2-chloro-1-(oxan-2-yl)-2-phenylethanone
CID 81236728
3-amino-N-[2-(oxolan-2-yl)ethyl]-2-phenylpropanamide
CID 62878363
2-[3-(oxolan-2-yl)propylamino]-1-phenylethanol
CID 65164044

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one?
The IUPAC name of 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one (CID 81236403) is 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one.
What is the SMILES notation for 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one?
The canonical SMILES for 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one is O=C(CCC1CCCO1)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one?
The InChIKey is YOULHABFNGBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c15-14(11-5-2-1-3-6-11)13(16)9-8-12-7-4-10-17-12/h1-3,5-6,12,14H,4,7-10H2.
What are the key properties of 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one?
1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one has a molecular weight of 252.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one is sourced from PubChem (CID 81236403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).