4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one

C16H22ClNO3 — CID 110023487

IUPAC4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(O)C1CCN(C(=O)CCCOc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-12(19)13-8-9-18(11-13)16(20)7-4-10-21-15-6-3-2-5-14(15)17/h2-3,5-6,12-13,19H,4,7-11H2,1H3
InChIKeyYHZVFFJYZMOETI-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.73
Rot. Bonds6

About 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 110023487) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID110023487
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(O)C1CCN(C(=O)CCCOc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-12(19)13-8-9-18(11-13)16(20)7-4-10-21-15-6-3-2-5-14(15)17/h2-3,5-6,12-13,19H,4,7-11H2,1H3
InChIKeyYHZVFFJYZMOETI-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555612
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108565468
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
4-(2-chlorophenoxy)-N-(1-propanoylpiperidin-4-yl)butanamide
CID 108553694
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one (CID 110023487) is 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one is CC(O)C1CCN(C(=O)CCCOc2ccccc2Cl)C1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is YHZVFFJYZMOETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12(19)13-8-9-18(11-13)16(20)7-4-10-21-15-6-3-2-5-14(15)17/h2-3,5-6,12-13,19H,4,7-11H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 311.81 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 110023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).