5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid

C29H32FNO4 — CID 138677398

About 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid

5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid (PubChem CID 138677398) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
• PubChem CID: 138677398
• Molecular Formula: C29H32FNO4
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.23
• IUPAC Name: 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
• SMILES: COc1cc(C(C)NCCC[C@H]2C[C@@H](c3ccc(C)c(C(=O)O)c3)c3ccccc3O2)ccc1F
• InChI: InChI=1S/C29H32FNO4/c1-18-10-11-21(15-24(18)29(32)33)25-17-22(35-27-9-5-4-8-23(25)27)7-6-14-31-19(2)20-12-13-26(30)28(16-20)34-3/h4-5,8-13,15-16,19,22,25,31H,6-7,14,17H2,1-3H3,(H,32,33)/t19?,22-,25-/m0/s1
• InChIKey: AULYXQRHAIPOCD-ZJSQPSORSA-N
• XLogP: 6.25
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
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 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid?

The IUPAC name of 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid (CID 138677398) is 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid.

What is the SMILES notation for 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid?

The canonical SMILES for 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid is COc1cc(C(C)NCCC[C@H]2C[C@@H](c3ccc(C)c(C(=O)O)c3)c3ccccc3O2)ccc1F.

What is the InChIKey of 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid?

The InChIKey is AULYXQRHAIPOCD-ZJSQPSORSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-18-10-11-21(15-24(18)29(32)33)25-17-22(35-27-9-5-4-8-23(25)27)7-6-14-31-19(2)20-12-13-26(30)28(16-20)34-3/h4-5,8-13,15-16,19,22,25,31H,6-7,14,17H2,1-3H3,(H,32,33)/t19?,22-,25-/m0/s1.

What are the key properties of 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid?

5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid has a molecular weight of 477.58 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid is sourced from PubChem (CID 138677398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).