4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid

C19H19NO5 — CID 2811276

IUPAC4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,16,20H,3-5H2,1-2H3,(H,22,23)
InChIKeyLAEAKLQAPYZSQC-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.53
Rot. Bonds3

About 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid

4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid (PubChem CID 2811276) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid
PubChem CID2811276
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,16,20H,3-5H2,1-2H3,(H,22,23)
InChIKeyLAEAKLQAPYZSQC-UHFFFAOYSA-N
XLogP2.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid (CID 2811276) is 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid?
The InChIKey is LAEAKLQAPYZSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,16,20H,3-5H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid?
4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid is sourced from PubChem (CID 2811276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).