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

C31H30FNO3 — CID 138714621

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

methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 138714621) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
• PubChem CID: 138714621
• Molecular Formula: C31H30FNO3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.22
• IUPAC Name: methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
• SMILES: COC(=O)c1cc(C2CC(CCCNCc3cccc4ccccc34)Oc3ccccc32)ccc1F
• InChI: InChI=1S/C31H30FNO3/c1-35-31(34)28-18-22(15-16-29(28)32)27-19-24(36-30-14-5-4-13-26(27)30)11-7-17-33-20-23-10-6-9-21-8-2-3-12-25(21)23/h2-6,8-10,12-16,18,24,27,33H,7,11,17,19-20H2,1H3
• InChIKey: COYWHORBOZWQJU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	6.62
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-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?

The IUPAC name of methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 138714621) is methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

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

The canonical SMILES for methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1cc(C2CC(CCCNCc3cccc4ccccc34)Oc3ccccc32)ccc1F.

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

The InChIKey is COYWHORBOZWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-35-31(34)28-18-22(15-16-29(28)32)27-19-24(36-30-14-5-4-13-26(27)30)11-7-17-33-20-23-10-6-9-21-8-2-3-12-25(21)23/h2-6,8-10,12-16,18,24,27,33H,7,11,17,19-20H2,1H3.

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

methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 483.58 g/mol, XLogP of 6.62, 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-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 138714621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).