2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C32H32FNO3 — CID 126683845

About 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 126683845) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• PubChem CID: 126683845
• Molecular Formula: C32H32FNO3
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• SMILES: Cc1cc([C@H]2C[C@@H](CCCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc(C(=O)O)c1F
• InChI: InChI=1S/C32H32FNO3/c1-20-17-23(18-29(31(20)33)32(35)36)28-19-24(37-30-15-6-5-13-27(28)30)11-8-16-34-21(2)25-14-7-10-22-9-3-4-12-26(22)25/h3-7,9-10,12-15,17-18,21,24,28,34H,8,11,16,19H2,1-2H3,(H,35,36)/t21-,24-,28-/m1/s1
• InChIKey: PZDQJILTBCIMDB-ATEJDMMGSA-N
• XLogP: 7.40
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The IUPAC name of 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 126683845) is 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

What is the SMILES notation for 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The canonical SMILES for 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is Cc1cc([C@H]2C[C@@H](CCCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc(C(=O)O)c1F.

What is the InChIKey of 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The InChIKey is PZDQJILTBCIMDB-ATEJDMMGSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-20-17-23(18-29(31(20)33)32(35)36)28-19-24(37-30-15-6-5-13-27(28)30)11-8-16-34-21(2)25-14-7-10-22-9-3-4-12-26(22)25/h3-7,9-10,12-15,17-18,21,24,28,34H,8,11,16,19H2,1-2H3,(H,35,36)/t21-,24-,28-/m1/s1.

What are the key properties of 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 497.61 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 126683845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).