5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid

C19H20N2O4 — CID 119140004

IUPAC5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C2OCCCC2NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C19H20N2O4/c1-12-4-6-13(7-5-12)17-15(3-2-10-25-17)21-18(22)14-8-9-16(19(23)24)20-11-14/h4-9,11,15,17H,2-3,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyXYBDGGOXYXWBPL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.74
Rot. Bonds4

About 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid

5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119140004) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID119140004
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C2OCCCC2NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C19H20N2O4/c1-12-4-6-13(7-5-12)17-15(3-2-10-25-17)21-18(22)14-8-9-16(19(23)24)20-11-14/h4-9,11,15,17H,2-3,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyXYBDGGOXYXWBPL-UHFFFAOYSA-N
XLogP2.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid (CID 119140004) is 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid is Cc1ccc(C2OCCCC2NC(=O)c2ccc(C(=O)O)nc2)cc1.
What is the InChIKey of 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is XYBDGGOXYXWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-4-6-13(7-5-12)17-15(3-2-10-25-17)21-18(22)14-8-9-16(19(23)24)20-11-14/h4-9,11,15,17H,2-3,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid?
5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methylphenyl)oxan-3-yl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119140004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).