2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

C30H29FN2O4 — CID 77137929

About 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (PubChem CID 77137929) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
• PubChem CID: 77137929
• Molecular Formula: C30H29FN2O4
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
• SMILES: CC(NCCC1CN(c2cccc(OCC(=O)O)c2)c2c(F)cccc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C30H29FN2O4/c1-20(25-12-4-8-21-7-2-3-11-26(21)25)32-16-15-24-18-33(30-27(31)13-6-14-28(30)37-24)22-9-5-10-23(17-22)36-19-29(34)35/h2-14,17,20,24,32H,15-16,18-19H2,1H3,(H,34,35)
• InChIKey: YVTQGSQEHYEJHS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (CID 77137929) is 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is CC(NCCC1CN(c2cccc(OCC(=O)O)c2)c2c(F)cccc2O1)c1cccc2ccccc12.

What is the InChIKey of 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The InChIKey is YVTQGSQEHYEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-20(25-12-4-8-21-7-2-3-11-26(21)25)32-16-15-24-18-33(30-27(31)13-6-14-28(30)37-24)22-9-5-10-23(17-22)36-19-29(34)35/h2-14,17,20,24,32H,15-16,18-19H2,1H3,(H,34,35).

What are the key properties of 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 77137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).