3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C31H30FNO3 — CID 123408753

About 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 123408753) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• PubChem CID: 123408753
• Molecular Formula: C31H30FNO3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.22
• IUPAC Name: 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
• SMILES: CC(NCCCC1CC(c2cccc(C(=O)O)c2)c2ccccc2O1)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C31H30FNO3/c1-20(24-15-16-29(32)26-12-3-2-11-25(24)26)33-17-7-10-23-19-28(27-13-4-5-14-30(27)36-23)21-8-6-9-22(18-21)31(34)35/h2-6,8-9,11-16,18,20,23,28,33H,7,10,17,19H2,1H3,(H,34,35)
• InChIKey: UQNYUONHYNQWFR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	7.09
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 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The IUPAC name of 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 123408753) is 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

What is the SMILES notation for 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

The canonical SMILES for 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is CC(NCCCC1CC(c2cccc(C(=O)O)c2)c2ccccc2O1)c1ccc(F)c2ccccc12.

What is the InChIKey of 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

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

What are the key properties of 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?

3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 483.58 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 123408753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).