4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C29H26FNO3 — CID 123375843

About 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 123375843) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• PubChem CID: 123375843
• Molecular Formula: C29H26FNO3
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.19
• IUPAC Name: 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• SMILES: CC(NCC1CC(c2cc(C(=O)O)ccc2F)c2ccccc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C29H26FNO3/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-25(24-10-4-5-12-28(24)34-21)26-15-20(29(32)33)13-14-27(26)30/h2-15,18,21,25,31H,16-17H2,1H3,(H,32,33)
• InChIKey: ODVSSSUTDXRFSZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The IUPAC name of 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 123375843) is 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The canonical SMILES for 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is CC(NCC1CC(c2cc(C(=O)O)ccc2F)c2ccccc2O1)c1cccc2ccccc12.

What is the InChIKey of 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The InChIKey is ODVSSSUTDXRFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-25(24-10-4-5-12-28(24)34-21)26-15-20(29(32)33)13-14-27(26)30/h2-15,18,21,25,31H,16-17H2,1H3,(H,32,33).

What are the key properties of 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 455.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 123375843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).