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

C20H19NO4 — CID 713637

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C20H19NO4/c1-12-10-20(2,3)21-16-6-5-14(9-15(12)16)25-19(22)13-4-7-17-18(8-13)24-11-23-17/h4-10,21H,11H2,1-3H3
InChIKeyUARXAFLQIIVAOI-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.24
Rot. Bonds2

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

(2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 713637) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID713637
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C20H19NO4/c1-12-10-20(2,3)21-16-6-5-14(9-15(12)16)25-19(22)13-4-7-17-18(8-13)24-11-23-17/h4-10,21H,11H2,1-3H3
InChIKeyUARXAFLQIIVAOI-UHFFFAOYSA-N
XLogP4.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.24
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) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate (CID 713637) is (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate is CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is UARXAFLQIIVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-10-20(2,3)21-16-6-5-14(9-15(12)16)25-19(22)13-4-7-17-18(8-13)24-11-23-17/h4-10,21H,11H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.24, 2 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) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 713637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).