2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride

C26H28ClNO2 — CID 142764374

About 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride

2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride (PubChem CID 142764374) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
• PubChem CID: 142764374
• Molecular Formula: C26H28ClNO2
• Molecular Weight: 421.97 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
• SMILES: CC(Oc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1)C(=O)Cl
• InChI: InChI=1S/C26H28ClNO2/c1-17(24-9-5-7-20-6-3-4-8-25(20)24)28-22-13-10-21(16-22)19-11-14-23(15-12-19)30-18(2)26(27)29/h3-9,11-12,14-15,17-18,21-22,28H,10,13,16H2,1-2H3/t17-,18?,21-,22+/m1/s1
• InChIKey: YYMZCJLKHILHOH-HFRPFFAFSA-N
• XLogP: 6.36
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride?

The IUPAC name of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride (CID 142764374) is 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride.

What is the SMILES notation for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride?

The canonical SMILES for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride is CC(Oc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1)C(=O)Cl.

What is the InChIKey of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride?

The InChIKey is YYMZCJLKHILHOH-HFRPFFAFSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-17(24-9-5-7-20-6-3-4-8-25(20)24)28-22-13-10-21(16-22)19-11-14-23(15-12-19)30-18(2)26(27)29/h3-9,11-12,14-15,17-18,21-22,28H,10,13,16H2,1-2H3/t17-,18?,21-,22+/m1/s1.

What are the key properties of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride?

2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride has a molecular weight of 421.97 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride is sourced from PubChem (CID 142764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).