methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate

C33H34FNO3 — CID 71730605

About methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate

methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate (PubChem CID 71730605) has the molecular formula C33H34FNO3 and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
• PubChem CID: 71730605
• Molecular Formula: C33H34FNO3
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc([C@@H]2C[C@H](CCCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)c(C)c1
• InChI: InChI=1S/C33H34FNO3/c1-21-19-23(33(36)37-3)14-15-25(21)30-20-24(38-32-13-7-6-12-29(30)32)9-8-18-35-22(2)26-16-17-31(34)28-11-5-4-10-27(26)28/h4-7,10-17,19,22,24,30,35H,8-9,18,20H2,1-3H3/t22-,24+,30+/m1/s1
• InChIKey: JQWOMFJLZKOKMQ-VXOBPHTGSA-N
• XLogP: 7.49
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	7.49
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 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate (CID 71730605) is methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate is COC(=O)c1ccc([C@@H]2C[C@H](CCCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)c(C)c1.

What is the InChIKey of methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate?

The InChIKey is JQWOMFJLZKOKMQ-VXOBPHTGSA-N. The full InChI is InChI=1S/C33H34FNO3/c1-21-19-23(33(36)37-3)14-15-25(21)30-20-24(38-32-13-7-6-12-29(30)32)9-8-18-35-22(2)26-16-17-31(34)28-11-5-4-10-27(26)28/h4-7,10-17,19,22,24,30,35H,8-9,18,20H2,1-3H3/t22-,24+,30+/m1/s1.

What are the key properties of methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate?

methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate has a molecular weight of 511.64 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate is sourced from PubChem (CID 71730605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).