1-(4-chlorophenyl)-3-ethoxypropan-1-one

C11H13ClO2 — CID 115601476

IUPAC1-(4-chlorophenyl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyPBFJLIXAQNJWNF-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-chlorophenyl)-3-ethoxypropan-1-one

1-(4-chlorophenyl)-3-ethoxypropan-1-one (PubChem CID 115601476) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-ethoxypropan-1-one
PubChem CID115601476
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-(4-chlorophenyl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyPBFJLIXAQNJWNF-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483
3-ethoxy-1-pyridin-4-ylpropan-1-one
CID 114997236
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1-(4-chlorophenyl)-2-(3-ethoxypropylamino)ethanone
CID 82101457
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
N-(4-chlorophenyl)-3-ethoxypropanamide
CID 2972757
3-ethoxy-1-(6-methyl-3-pyridinyl)propan-1-one
CID 105098804
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-ethoxypropan-1-one (CID 115601476) is 1-(4-chlorophenyl)-3-ethoxypropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-ethoxypropan-1-one is CCOCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The InChIKey is PBFJLIXAQNJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-ethoxypropan-1-one?
1-(4-chlorophenyl)-3-ethoxypropan-1-one has a molecular weight of 212.68 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-ethoxypropan-1-one is sourced from PubChem (CID 115601476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).