methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate

C17H16ClNO3 — CID 70059484

IUPACmethyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(C(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)11-13-7-9-15(10-8-13)19(16(20)12-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyNGZXVENTNQZILR-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate

methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate (PubChem CID 70059484) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate
PubChem CID70059484
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(C(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)11-13-7-9-15(10-8-13)19(16(20)12-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyNGZXVENTNQZILR-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-(dimethylamino)phenyl]-N-phenylacetamide
CID 70059360
CID 172801156
CID 172801156
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
CID 101431282
2-chloro-N-(4-nitrophenyl)-N-phenylacetamide
CID 10979160
methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
CID 66774988
methyl 2-phenylacetate;pyridine
CID 22282999
methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
CID 14677650
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate (CID 70059484) is methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate is COC(=O)Cc1ccc(N(C(=O)CCl)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate?
The InChIKey is NGZXVENTNQZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-17(21)11-13-7-9-15(10-8-13)19(16(20)12-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate?
methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate has a molecular weight of 317.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate is sourced from PubChem (CID 70059484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).