4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid

C21H19NO7 — CID 168633407

About 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid

4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid (PubChem CID 168633407) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
• PubChem CID: 168633407
• Molecular Formula: C21H19NO7
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.12
• IUPAC Name: 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C(=O)O)cc3)c2)COC1
• InChI: InChI=1S/C21H19NO7/c1-27-20(25)17-11-29-12-22(18(17)21(26)28-2)16-5-3-4-15(10-16)13-6-8-14(9-7-13)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: IOZDEKITNHSYLM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid?

The IUPAC name of 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid (CID 168633407) is 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C(=O)O)cc3)c2)COC1.

What is the InChIKey of 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid?

The InChIKey is IOZDEKITNHSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-27-20(25)17-11-29-12-22(18(17)21(26)28-2)16-5-3-4-15(10-16)13-6-8-14(9-7-13)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24).

What are the key properties of 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid?

4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 168633407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).