(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate

C27H27NO2 — CID 45484224

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)Cc3ccccc3)cc21
InChIInChI=1S/C27H27NO2/c1-20-18-27(2,3)28(19-22-12-8-5-9-13-22)25-15-14-23(17-24(20)25)30-26(29)16-21-10-6-4-7-11-21/h4-15,17-18H,16,19H2,1-3H3
InChIKeyBHNLXJFCAYDIMV-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.04
Rot. Bonds5

About (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate

(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate (PubChem CID 45484224) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate
PubChem CID45484224
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)Cc3ccccc3)cc21
InChIInChI=1S/C27H27NO2/c1-20-18-27(2,3)28(19-22-12-8-5-9-13-22)25-15-14-23(17-24(20)25)30-26(29)16-21-10-6-4-7-11-21/h4-15,17-18H,16,19H2,1-3H3
InChIKeyBHNLXJFCAYDIMV-UHFFFAOYSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.04
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-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate (CID 45484224) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate is CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)Cc3ccccc3)cc21.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate?
The InChIKey is BHNLXJFCAYDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-20-18-27(2,3)28(19-22-12-8-5-9-13-22)25-15-14-23(17-24(20)25)30-26(29)16-21-10-6-4-7-11-21/h4-15,17-18H,16,19H2,1-3H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate has a molecular weight of 397.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate is sourced from PubChem (CID 45484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).