(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate

C21H22ClNO2 — CID 53323993

IUPAC(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1Cl)N(Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-8-6-5-7-9-16)19-11-18(22)20(10-17(14)19)25-15(2)24/h5-12H,13H2,1-4H3
InChIKeyVSXTYHFYVZDUBM-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.47
Rot. Bonds3

About (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate

(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate (PubChem CID 53323993) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate.

Molecular Properties

Compound Name(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate
PubChem CID53323993
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1Cl)N(Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-8-6-5-7-9-16)19-11-18(22)20(10-17(14)19)25-15(2)24/h5-12H,13H2,1-4H3
InChIKeyVSXTYHFYVZDUBM-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate?
The IUPAC name of (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate (CID 53323993) is (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate.
What is the SMILES notation for (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate?
The canonical SMILES for (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate is CC(=O)Oc1cc2c(cc1Cl)N(Cc1ccccc1)C(C)(C)C=C2C.
What is the InChIKey of (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate?
The InChIKey is VSXTYHFYVZDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-8-6-5-7-9-16)19-11-18(22)20(10-17(14)19)25-15(2)24/h5-12H,13H2,1-4H3.
What are the key properties of (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate?
(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate has a molecular weight of 355.87 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate is sourced from PubChem (CID 53323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).