(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate

C17H13ClN2O3 — CID 18288010

IUPAC(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11(21)20-14-5-2-12(3-6-14)9-17(22)23-16-7-4-13(10-19)8-15(16)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWAWUVQDMQBJRQR-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.32
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate

(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate (PubChem CID 18288010) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
PubChem CID18288010
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11(21)20-14-5-2-12(3-6-14)9-17(22)23-16-7-4-13(10-19)8-15(16)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWAWUVQDMQBJRQR-UHFFFAOYSA-N
XLogP3.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
CID 26531625
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-cyanophenyl)propanamide
CID 8976802
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 8976528
(2R)-N-(4-bromophenyl)-2-(2-chloro-4-cyanophenoxy)propanamide
CID 8976471
2-(2-chloro-4-cyanophenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8977298
(4-acetamidophenyl) 2-(4-chlorophenyl)acetate
CID 4938737
2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353
2-(2,4-dichlorophenoxy)ethyl 2-(4-acetamidophenyl)acetate
CID 8610773
cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate?
The IUPAC name of (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate (CID 18288010) is (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=O)Oc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate?
The InChIKey is WAWUVQDMQBJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11(21)20-14-5-2-12(3-6-14)9-17(22)23-16-7-4-13(10-19)8-15(16)18/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate?
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate has a molecular weight of 328.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 18288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).