(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate

C21H23NO4 — CID 1346502

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C21H23NO4/c1-13-12-21(2,3)22-19-7-6-15(11-18(13)19)26-20(23)14-8-16(24-4)10-17(9-14)25-5/h6-12,22H,1-5H3
InChIKeyLTMHQXOVJNQZQC-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.53
Rot. Bonds4

About (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate

(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate (PubChem CID 1346502) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate
PubChem CID1346502
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C21H23NO4/c1-13-12-21(2,3)22-19-7-6-15(11-18(13)19)26-20(23)14-8-16(24-4)10-17(9-14)25-5/h6-12,22H,1-5H3
InChIKeyLTMHQXOVJNQZQC-UHFFFAOYSA-N
XLogP4.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate (CID 1346502) is (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)c1.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate?
The InChIKey is LTMHQXOVJNQZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-12-21(2,3)22-19-7-6-15(11-18(13)19)26-20(23)14-8-16(24-4)10-17(9-14)25-5/h6-12,22H,1-5H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate has a molecular weight of 353.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 1346502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).