(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

C14H16Cl2O3 — CID 91712545

IUPAC(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C14H16Cl2O3/c1-3-14(4-2,12(16)17)13(18)19-9-10-6-5-7-11(15)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKSCQBHVFCHRFAB-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.95
Rot. Bonds6

About (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91712545) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.18 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91712545
Molecular FormulaC14H16Cl2O3
Molecular Weight303.18 g/mol
Exact Mass302.05
IUPAC Name(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C14H16Cl2O3/c1-3-14(4-2,12(16)17)13(18)19-9-10-6-5-7-11(15)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKSCQBHVFCHRFAB-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid
CID 54443513
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91727704
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (CID 91712545) is (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is KSCQBHVFCHRFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-3-14(4-2,12(16)17)13(18)19-9-10-6-5-7-11(15)8-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 303.18 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 (3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91712545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).