2-chloro-N-(4-phenyloxan-4-yl)acetamide

C13H16ClNO2 — CID 166404148

IUPAC2-chloro-N-(4-phenyloxan-4-yl)acetamide
SMILESO=C(CCl)NC1(c2ccccc2)CCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-12(16)15-13(6-8-17-9-7-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKeyNZOFPQXOXGYGEJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.05
Rot. Bonds3

About 2-chloro-N-(4-phenyloxan-4-yl)acetamide

2-chloro-N-(4-phenyloxan-4-yl)acetamide (PubChem CID 166404148) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-N-(4-phenyloxan-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(4-phenyloxan-4-yl)acetamide
PubChem CID166404148
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-N-(4-phenyloxan-4-yl)acetamide
SMILESO=C(CCl)NC1(c2ccccc2)CCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-12(16)15-13(6-8-17-9-7-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKeyNZOFPQXOXGYGEJ-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-phenyloxan-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(4-phenyloxan-4-yl)acetamide (CID 166404148) is 2-chloro-N-(4-phenyloxan-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(4-phenyloxan-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(4-phenyloxan-4-yl)acetamide is O=C(CCl)NC1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-chloro-N-(4-phenyloxan-4-yl)acetamide?
The InChIKey is NZOFPQXOXGYGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-12(16)15-13(6-8-17-9-7-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16).
What are the key properties of 2-chloro-N-(4-phenyloxan-4-yl)acetamide?
2-chloro-N-(4-phenyloxan-4-yl)acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-phenyloxan-4-yl)acetamide is sourced from PubChem (CID 166404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).