4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C17H16N2O5 — CID 166518587

IUPAC4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc2ocnc12
InChIInChI=1S/C17H16N2O5/c1-8-12(16(20)21)14(13(9(2)19-8)17(22)23-3)10-5-4-6-11-15(10)18-7-24-11/h4-7,14,19H,1-3H3,(H,20,21)
InChIKeyRLMGOINMHXFAID-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.32
Rot. Bonds3

About 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 166518587) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID166518587
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc2ocnc12
InChIInChI=1S/C17H16N2O5/c1-8-12(16(20)21)14(13(9(2)19-8)17(22)23-3)10-5-4-6-11-15(10)18-7-24-11/h4-7,14,19H,1-3H3,(H,20,21)
InChIKeyRLMGOINMHXFAID-UHFFFAOYSA-N
XLogP2.32
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 166518587) is 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc2ocnc12.
What is the InChIKey of 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RLMGOINMHXFAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-8-12(16(20)21)14(13(9(2)19-8)17(22)23-3)10-5-4-6-11-15(10)18-7-24-11/h4-7,14,19H,1-3H3,(H,20,21).
What are the key properties of 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 166518587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).