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

C32H32FNO3 — CID 71730864

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

methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 71730864) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
• PubChem CID: 71730864
• Molecular Formula: C32H32FNO3
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.24
• IUPAC Name: methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
• SMILES: COC(=O)c1cc([C@@H]2C[C@H](CCCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
• InChI: InChI=1S/C32H32FNO3/c1-21(25-14-7-10-22-9-3-4-12-26(22)25)34-18-8-11-24-20-28(27-13-5-6-15-31(27)37-24)23-16-17-30(33)29(19-23)32(35)36-2/h3-7,9-10,12-17,19,21,24,28,34H,8,11,18,20H2,1-2H3/t21-,24+,28+/m1/s1
• InChIKey: YLUMNHLRHLHGTK-NZRVCZAQSA-N
• XLogP: 7.18
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 71730864) is methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

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

The canonical SMILES for methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1cc([C@@H]2C[C@H](CCCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F.

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

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

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

methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 497.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 71730864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).