methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate

C23H25NO3 — CID 87623466

IUPACmethyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate
SMILESCOC(=O)c1c(C)c(-c2cnc3ccccc3c2)cc(C(C)(C)C)c1OC
InChIInChI=1S/C23H25NO3/c1-14-17(16-11-15-9-7-8-10-19(15)24-13-16)12-18(23(2,3)4)21(26-5)20(14)22(25)27-6/h7-13H,1-6H3
InChIKeyPQKLJKJNNNSZFU-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.30
Rot. Bonds3

About methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate

methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate (PubChem CID 87623466) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate
PubChem CID87623466
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate
SMILESCOC(=O)c1c(C)c(-c2cnc3ccccc3c2)cc(C(C)(C)C)c1OC
InChIInChI=1S/C23H25NO3/c1-14-17(16-11-15-9-7-8-10-19(15)24-13-16)12-18(23(2,3)4)21(26-5)20(14)22(25)27-6/h7-13H,1-6H3
InChIKeyPQKLJKJNNNSZFU-UHFFFAOYSA-N
XLogP5.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate?
The IUPAC name of methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate (CID 87623466) is methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate.
What is the SMILES notation for methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate?
The canonical SMILES for methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate is COC(=O)c1c(C)c(-c2cnc3ccccc3c2)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate?
The InChIKey is PQKLJKJNNNSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-14-17(16-11-15-9-7-8-10-19(15)24-13-16)12-18(23(2,3)4)21(26-5)20(14)22(25)27-6/h7-13H,1-6H3.
What are the key properties of methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate?
methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate is sourced from PubChem (CID 87623466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).