1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone

C12H13ClO2 — CID 67710478

IUPAC1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC/C=C\CCl
InChIInChI=1S/C12H13ClO2/c1-10(14)11-6-2-3-7-12(11)15-9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-
InChIKeyHXUPROHHWCYQDK-PLNGDYQASA-N
MW224.69 g/mol
LogP3.06
Rot. Bonds5

About 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone

1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone (PubChem CID 67710478) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
PubChem CID67710478
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC/C=C\CCl
InChIInChI=1S/C12H13ClO2/c1-10(14)11-6-2-3-7-12(11)15-9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-
InChIKeyHXUPROHHWCYQDK-PLNGDYQASA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorobut-2-enoxy)benzoate
CID 77051271
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
CID 77051609
1-(4-chlorobut-2-enoxy)-2-iodobenzene
CID 77051500
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
CID 77051602
2-[(E)-hex-2-enoxy]benzoic acid
CID 15321685
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
CID 81430637
1-(4-chlorobut-2-enoxy)-2-(trifluoromethyl)benzene
CID 77051712
sodium 2-(2-acetylphenoxy)acetate
CID 23600043

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone (CID 67710478) is 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone is CC(=O)c1ccccc1OC/C=C\CCl.
What is the InChIKey of 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone?
The InChIKey is HXUPROHHWCYQDK-PLNGDYQASA-N. The full InChI is InChI=1S/C12H13ClO2/c1-10(14)11-6-2-3-7-12(11)15-9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-.
What are the key properties of 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone?
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone has a molecular weight of 224.69 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone is sourced from PubChem (CID 67710478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).