[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate

C18H17ClO4 — CID 139687609

IUPAC[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
SMILESCC(=O)OC(C)c1ccc(C(=O)OC(Cl)c2ccccc2)cc1
InChIInChI=1S/C18H17ClO4/c1-12(22-13(2)20)14-8-10-16(11-9-14)18(21)23-17(19)15-6-4-3-5-7-15/h3-12,17H,1-2H3
InChIKeyCFKDUASMHGVVNE-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.41
Rot. Bonds5

About [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate

[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate (PubChem CID 139687609) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate.

Molecular Properties

Compound Name[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
PubChem CID139687609
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
SMILESCC(=O)OC(C)c1ccc(C(=O)OC(Cl)c2ccccc2)cc1
InChIInChI=1S/C18H17ClO4/c1-12(22-13(2)20)14-8-10-16(11-9-14)18(21)23-17(19)15-6-4-3-5-7-15/h3-12,17H,1-2H3
InChIKeyCFKDUASMHGVVNE-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
1-(3-acetylphenyl)ethyl acetate
CID 155934907
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-phenylethyl naphthalene-2-carboxylate
CID 13356574

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate?
The IUPAC name of [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate (CID 139687609) is [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate.
What is the SMILES notation for [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate?
The canonical SMILES for [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate is CC(=O)OC(C)c1ccc(C(=O)OC(Cl)c2ccccc2)cc1.
What is the InChIKey of [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate?
The InChIKey is CFKDUASMHGVVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12(22-13(2)20)14-8-10-16(11-9-14)18(21)23-17(19)15-6-4-3-5-7-15/h3-12,17H,1-2H3.
What are the key properties of [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate?
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate has a molecular weight of 332.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate is sourced from PubChem (CID 139687609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).