3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid

C20H19NO6 — CID 175787265

IUPAC3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid
SMILESCOc1ccc2c(-c3cccc(O)c3C)ccnc2c1.O=C(O)CC(=O)O
InChIInChI=1S/C17H15NO2.C3H4O4/c1-11-13(4-3-5-17(11)19)14-8-9-18-16-10-12(20-2)6-7-15(14)16;4-2(5)1-3(6)7/h3-10,19H,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyVZWVWHGPANGBEI-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.47
Rot. Bonds4

About 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid

3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid (PubChem CID 175787265) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid.

Molecular Properties

Compound Name3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid
PubChem CID175787265
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid
SMILESCOc1ccc2c(-c3cccc(O)c3C)ccnc2c1.O=C(O)CC(=O)O
InChIInChI=1S/C17H15NO2.C3H4O4/c1-11-13(4-3-5-17(11)19)14-8-9-18-16-10-12(20-2)6-7-15(14)16;4-2(5)1-3(6)7/h3-10,19H,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyVZWVWHGPANGBEI-UHFFFAOYSA-N
XLogP3.47
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid?
The IUPAC name of 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid (CID 175787265) is 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid.
What is the SMILES notation for 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid?
The canonical SMILES for 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid is COc1ccc2c(-c3cccc(O)c3C)ccnc2c1.O=C(O)CC(=O)O.
What is the InChIKey of 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid?
The InChIKey is VZWVWHGPANGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C3H4O4/c1-11-13(4-3-5-17(11)19)14-8-9-18-16-10-12(20-2)6-7-15(14)16;4-2(5)1-3(6)7/h3-10,19H,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid?
3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid has a molecular weight of 369.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid is sourced from PubChem (CID 175787265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).