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

Name: Methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₅NO₃ — CID 87623466

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate
PubChem CID	87623466
Molecular Formula	C₂₃H₂₅NO₃
Molecular Weight	363.46 g/mol
Exact Mass	363.18
IUPAC Name	methyl 3-tert-butyl-2-methoxy-6-methyl-5-quinolin-3-ylbenzoate
SMILES	COC(=O)c1c(C)c(-c2cnc3ccccc3c2)cc(C(C)(C)C)c1OC
InChI	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
InChIKey	PQKLJKJNNNSZFU-UHFFFAOYSA-N
XLogP	5.30
TPSA	48.42 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 87623466 — identifiers, structure, computed properties (public domain)

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