3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid

C25H26N2O4 — CID 155091127

IUPAC3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid
SMILESCCOc1c2c(nc(C)c1-c1ccc(Oc3cccc(C(=O)O)c3C)nc1)CCCC2
InChIInChI=1S/C25H26N2O4/c1-4-30-24-19-8-5-6-10-20(19)27-16(3)23(24)17-12-13-22(26-14-17)31-21-11-7-9-18(15(21)2)25(28)29/h7,9,11-14H,4-6,8,10H2,1-3H3,(H,28,29)
InChIKeyKSMMEKQNSXCRJJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.53
Rot. Bonds6

About 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid

3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid (PubChem CID 155091127) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid
PubChem CID155091127
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid
SMILESCCOc1c2c(nc(C)c1-c1ccc(Oc3cccc(C(=O)O)c3C)nc1)CCCC2
InChIInChI=1S/C25H26N2O4/c1-4-30-24-19-8-5-6-10-20(19)27-16(3)23(24)17-12-13-22(26-14-17)31-21-11-7-9-18(15(21)2)25(28)29/h7,9,11-14H,4-6,8,10H2,1-3H3,(H,28,29)
InChIKeyKSMMEKQNSXCRJJ-UHFFFAOYSA-N
XLogP5.53
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid?
The IUPAC name of 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid (CID 155091127) is 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid is CCOc1c2c(nc(C)c1-c1ccc(Oc3cccc(C(=O)O)c3C)nc1)CCCC2.
What is the InChIKey of 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid?
The InChIKey is KSMMEKQNSXCRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-30-24-19-8-5-6-10-20(19)27-16(3)23(24)17-12-13-22(26-14-17)31-21-11-7-9-18(15(21)2)25(28)29/h7,9,11-14H,4-6,8,10H2,1-3H3,(H,28,29).
What are the key properties of 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid?
3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethoxy-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-pyridinyl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 155091127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).