methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate

C18H16N2O3 — CID 730955

IUPACmethyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-11-9-17(20-13-4-6-14(21)7-5-13)15-10-12(18(22)23-2)3-8-16(15)19-11/h3-10,21H,1-2H3,(H,19,20)
InChIKeyAENXFLNPOUBCED-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate

methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate (PubChem CID 730955) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate
PubChem CID730955
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1
InChIInChI=1S/C18H16N2O3/c1-11-9-17(20-13-4-6-14(21)7-5-13)15-10-12(18(22)23-2)3-8-16(15)19-11/h3-10,21H,1-2H3,(H,19,20)
InChIKeyAENXFLNPOUBCED-UHFFFAOYSA-N
XLogP3.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate?
The IUPAC name of methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate (CID 730955) is methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate is COC(=O)c1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1.
What is the InChIKey of methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate?
The InChIKey is AENXFLNPOUBCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-9-17(20-13-4-6-14(21)7-5-13)15-10-12(18(22)23-2)3-8-16(15)19-11/h3-10,21H,1-2H3,(H,19,20).
What are the key properties of methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate?
methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxyanilino)-2-methylquinoline-6-carboxylate is sourced from PubChem (CID 730955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).