(3-carbonochloridoyl-4-ethoxyphenyl) acetate

C11H11ClO4 — CID 139652500

IUPAC(3-carbonochloridoyl-4-ethoxyphenyl) acetate
SMILESCCOc1ccc(OC(C)=O)cc1C(=O)Cl
InChIInChI=1S/C11H11ClO4/c1-3-15-10-5-4-8(16-7(2)13)6-9(10)11(12)14/h4-6H,3H2,1-2H3
InChIKeyPFVGCIYVKPPHCE-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.39
Rot. Bonds4

About (3-carbonochloridoyl-4-ethoxyphenyl) acetate

(3-carbonochloridoyl-4-ethoxyphenyl) acetate (PubChem CID 139652500) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is (3-carbonochloridoyl-4-ethoxyphenyl) acetate.

Molecular Properties

Compound Name(3-carbonochloridoyl-4-ethoxyphenyl) acetate
PubChem CID139652500
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name(3-carbonochloridoyl-4-ethoxyphenyl) acetate
SMILESCCOc1ccc(OC(C)=O)cc1C(=O)Cl
InChIInChI=1S/C11H11ClO4/c1-3-15-10-5-4-8(16-7(2)13)6-9(10)11(12)14/h4-6H,3H2,1-2H3
InChIKeyPFVGCIYVKPPHCE-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-diethoxyphenyl)ethanone
CID 4075332
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride
CID 24838329
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
(4-aminophenyl)-(2,5-diethoxyphenyl)methanone
CID 82267801
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2-ethoxy-4-ethylsulfonylbenzoyl chloride
CID 86612892
2-butoxy-5-fluorobenzoyl chloride
CID 91656743

Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoyl-4-ethoxyphenyl) acetate?
The IUPAC name of (3-carbonochloridoyl-4-ethoxyphenyl) acetate (CID 139652500) is (3-carbonochloridoyl-4-ethoxyphenyl) acetate.
What is the SMILES notation for (3-carbonochloridoyl-4-ethoxyphenyl) acetate?
The canonical SMILES for (3-carbonochloridoyl-4-ethoxyphenyl) acetate is CCOc1ccc(OC(C)=O)cc1C(=O)Cl.
What is the InChIKey of (3-carbonochloridoyl-4-ethoxyphenyl) acetate?
The InChIKey is PFVGCIYVKPPHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-3-15-10-5-4-8(16-7(2)13)6-9(10)11(12)14/h4-6H,3H2,1-2H3.
What are the key properties of (3-carbonochloridoyl-4-ethoxyphenyl) acetate?
(3-carbonochloridoyl-4-ethoxyphenyl) acetate has a molecular weight of 242.66 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoyl-4-ethoxyphenyl) acetate is sourced from PubChem (CID 139652500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).