chloro 4-phenylmethoxybutanoate

C11H13ClO3 — CID 143253301

IUPACchloro 4-phenylmethoxybutanoate
SMILESO=C(CCCOCc1ccccc1)OCl
InChIInChI=1S/C11H13ClO3/c12-15-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyNCJAJHQRQYAJKA-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.68
Rot. Bonds6

About chloro 4-phenylmethoxybutanoate

chloro 4-phenylmethoxybutanoate (PubChem CID 143253301) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is chloro 4-phenylmethoxybutanoate.

Molecular Properties

Compound Namechloro 4-phenylmethoxybutanoate
PubChem CID143253301
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Namechloro 4-phenylmethoxybutanoate
SMILESO=C(CCCOCc1ccccc1)OCl
InChIInChI=1S/C11H13ClO3/c12-15-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyNCJAJHQRQYAJKA-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
methyl 8-phenylmethoxyoctanoate
CID 562206
2-oxo-5-phenylmethoxypentanal
CID 166844444
acetic acid;butoxymethylbenzene
CID 139463153
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate
CID 10407159
2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of chloro 4-phenylmethoxybutanoate?
The IUPAC name of chloro 4-phenylmethoxybutanoate (CID 143253301) is chloro 4-phenylmethoxybutanoate.
What is the SMILES notation for chloro 4-phenylmethoxybutanoate?
The canonical SMILES for chloro 4-phenylmethoxybutanoate is O=C(CCCOCc1ccccc1)OCl.
What is the InChIKey of chloro 4-phenylmethoxybutanoate?
The InChIKey is NCJAJHQRQYAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c12-15-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of chloro 4-phenylmethoxybutanoate?
chloro 4-phenylmethoxybutanoate has a molecular weight of 228.68 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-phenylmethoxybutanoate is sourced from PubChem (CID 143253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).