2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride

C16H12Cl2O3 — CID 58986826

IUPAC2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
SMILESO=C(Cl)Cc1ccc(OCc2ccccc2C(=O)Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c17-15(19)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyVGMRSIXNWKUKBF-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.95
Rot. Bonds6

About 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride

2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride (PubChem CID 58986826) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride.

Molecular Properties

Compound Name2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
PubChem CID58986826
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
SMILESO=C(Cl)Cc1ccc(OCc2ccccc2C(=O)Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c17-15(19)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyVGMRSIXNWKUKBF-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
2-(4-prop-2-enoxyphenyl)acetyl chloride
CID 22625448
2-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 63577001
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
CID 67598632
2-[(4-cyanophenoxy)methyl]benzohydrazide
CID 63574454
2-[(4-chlorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 43185374
N,N-dimethyl-2-(phenoxymethyl)benzamide
CID 134022314
2-(4-phenylphenyl)acetyl chloride
CID 11264727

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride?
The IUPAC name of 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride (CID 58986826) is 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride.
What is the SMILES notation for 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride?
The canonical SMILES for 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride is O=C(Cl)Cc1ccc(OCc2ccccc2C(=O)Cl)cc1.
What is the InChIKey of 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride?
The InChIKey is VGMRSIXNWKUKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-15(19)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride?
2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride has a molecular weight of 323.18 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride is sourced from PubChem (CID 58986826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).