1-chloro-4-phenylmethoxybutane-2,3-dione

C11H11ClO3 — CID 87706836

IUPAC1-chloro-4-phenylmethoxybutane-2,3-dione
SMILESO=C(CCl)C(=O)COCc1ccccc1
InChIInChI=1S/C11H11ClO3/c12-6-10(13)11(14)8-15-7-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyFICCTWBRADGBME-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.58
Rot. Bonds6

About 1-chloro-4-phenylmethoxybutane-2,3-dione

1-chloro-4-phenylmethoxybutane-2,3-dione (PubChem CID 87706836) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-chloro-4-phenylmethoxybutane-2,3-dione.

Molecular Properties

Compound Name1-chloro-4-phenylmethoxybutane-2,3-dione
PubChem CID87706836
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-chloro-4-phenylmethoxybutane-2,3-dione
SMILESO=C(CCl)C(=O)COCc1ccccc1
InChIInChI=1S/C11H11ClO3/c12-6-10(13)11(14)8-15-7-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyFICCTWBRADGBME-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl 2-chloroacetate
CID 8786
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one
CID 134923310
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
N-[2-(methylamino)ethyl]-2-phenylmethoxyacetamide
CID 119501823
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
CID 66734377
CID 66734377

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylmethoxybutane-2,3-dione?
The IUPAC name of 1-chloro-4-phenylmethoxybutane-2,3-dione (CID 87706836) is 1-chloro-4-phenylmethoxybutane-2,3-dione.
What is the SMILES notation for 1-chloro-4-phenylmethoxybutane-2,3-dione?
The canonical SMILES for 1-chloro-4-phenylmethoxybutane-2,3-dione is O=C(CCl)C(=O)COCc1ccccc1.
What is the InChIKey of 1-chloro-4-phenylmethoxybutane-2,3-dione?
The InChIKey is FICCTWBRADGBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c12-6-10(13)11(14)8-15-7-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-chloro-4-phenylmethoxybutane-2,3-dione?
1-chloro-4-phenylmethoxybutane-2,3-dione has a molecular weight of 226.66 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylmethoxybutane-2,3-dione is sourced from PubChem (CID 87706836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).