2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid

C33H30N2O6 — CID 170039394

About 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid

2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid (PubChem CID 170039394) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
• PubChem CID: 170039394
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1
• InChI: InChI=1S/C33H30N2O6/c36-32(37)16-22-1-7-28(8-2-22)34-18-26-14-24(5-11-30(26)40-20-34)13-25-6-12-31-27(15-25)19-35(21-41-31)29-9-3-23(4-10-29)17-33(38)39/h1-12,14-15H,13,16-21H2,(H,36,37)(H,38,39)
• InChIKey: IAONSIIHJNFDNM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid (CID 170039394) is 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1.

What is the InChIKey of 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid?

The InChIKey is IAONSIIHJNFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c36-32(37)16-22-1-7-28(8-2-22)34-18-26-14-24(5-11-30(26)40-20-34)13-25-6-12-31-27(15-25)19-35(21-41-31)29-9-3-23(4-10-29)17-33(38)39/h1-12,14-15H,13,16-21H2,(H,36,37)(H,38,39).

What are the key properties of 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid?

2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid has a molecular weight of 550.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 170039394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).