(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate

C28H29NO4 — CID 45484273

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2ccccc2)c1
InChIInChI=1S/C28H29NO4/c1-19-17-28(2,3)29(18-20-9-7-6-8-10-20)26-12-11-22(16-25(19)26)33-27(30)21-13-23(31-4)15-24(14-21)32-5/h6-17H,18H2,1-5H3
InChIKeyWSXCKCWCLWUFKT-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.13
Rot. Bonds6

About (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate

(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate (PubChem CID 45484273) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate
PubChem CID45484273
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2ccccc2)c1
InChIInChI=1S/C28H29NO4/c1-19-17-28(2,3)29(18-20-9-7-6-8-10-20)26-12-11-22(16-25(19)26)33-27(30)21-13-23(31-4)15-24(14-21)32-5/h6-17H,18H2,1-5H3
InChIKeyWSXCKCWCLWUFKT-UHFFFAOYSA-N
XLogP6.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 3,5-dimethoxybenzoate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate (CID 45484273) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2ccccc2)c1.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate?
The InChIKey is WSXCKCWCLWUFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-19-17-28(2,3)29(18-20-9-7-6-8-10-20)26-12-11-22(16-25(19)26)33-27(30)21-13-23(31-4)15-24(14-21)32-5/h6-17H,18H2,1-5H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate has a molecular weight of 443.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 45484273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).