(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride

C25H25Cl2N3O6 — CID 161124786

IUPAC(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride
SMILESCC(=O)Nc1ccc(OC(=O)CCl)cc1.CC(=O)Nc1ccc(OC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H14N2O3.C10H10ClNO3.ClH/c1-12(18)16-13-5-7-14(8-6-13)20-15(19)11-17-9-3-2-4-10-17;1-7(13)12-8-2-4-9(5-3-8)15-10(14)6-11;/h2-10H,11H2,1H3;2-5H,6H2,1H3,(H,12,13);1H
InChIKeyNSZVTIGTSOHIHJ-UHFFFAOYSA-N
MW534.40 g/mol
LogP0.33
Rot. Bonds7

About (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride

(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride (PubChem CID 161124786) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride
PubChem CID161124786
Molecular FormulaC25H25Cl2N3O6
Molecular Weight534.40 g/mol
Exact Mass533.11
IUPAC Name(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride
SMILESCC(=O)Nc1ccc(OC(=O)CCl)cc1.CC(=O)Nc1ccc(OC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H14N2O3.C10H10ClNO3.ClH/c1-12(18)16-13-5-7-14(8-6-13)20-15(19)11-17-9-3-2-4-10-17;1-7(13)12-8-2-4-9(5-3-8)15-10(14)6-11;/h2-10H,11H2,1H3;2-5H,6H2,1H3,(H,12,13);1H
InChIKeyNSZVTIGTSOHIHJ-UHFFFAOYSA-N
XLogP0.33
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-pyridin-1-ium-1-ylacetate
CID 19773627
bis(4-acetamidophenyl) propanedioate
CID 58435595
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
(4-acetamidophenyl) 2-(4-chlorophenyl)acetate
CID 4938737
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
phenyl 3-acetamidopropanoate
CID 13317977
(4-acetamidophenyl) 3-phenylmethoxypropanoate
CID 60546332
phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
CID 19773632
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride?
The IUPAC name of (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride (CID 161124786) is (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride.
What is the SMILES notation for (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride?
The canonical SMILES for (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride is CC(=O)Nc1ccc(OC(=O)CCl)cc1.CC(=O)Nc1ccc(OC(=O)C[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride?
The InChIKey is NSZVTIGTSOHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C10H10ClNO3.ClH/c1-12(18)16-13-5-7-14(8-6-13)20-15(19)11-17-9-3-2-4-10-17;1-7(13)12-8-2-4-9(5-3-8)15-10(14)6-11;/h2-10H,11H2,1H3;2-5H,6H2,1H3,(H,12,13);1H.
What are the key properties of (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride?
(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride has a molecular weight of 534.40 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride is sourced from PubChem (CID 161124786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).