(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide

C23H21BrN2O2 — CID 129438641

About (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide

(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide (PubChem CID 129438641) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide
• PubChem CID: 129438641
• Molecular Formula: C23H21BrN2O2
• Molecular Weight: 437.34 g/mol
• Exact Mass: 436.08
• IUPAC Name: (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide
• SMILES: CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)NN=C/C=C\c1ccccc1
• InChI: InChI=1S/C23H21BrN2O2/c1-2-20(23(27)26-25-16-8-11-17-9-4-3-5-10-17)28-21-15-14-18-12-6-7-13-19(18)22(21)24/h3-16,20H,2H2,1H3,(H,26,27)/b11-8-,25-16?/t20-/m0/s1
• InChIKey: HPFQZDVSSVDUAV-LNECATOSSA-N
• XLogP: 5.58
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.34
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide?

The IUPAC name of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide (CID 129438641) is (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide.

What is the SMILES notation for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide?

The canonical SMILES for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide is CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)NN=C/C=C\c1ccccc1.

What is the InChIKey of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide?

The InChIKey is HPFQZDVSSVDUAV-LNECATOSSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c1-2-20(23(27)26-25-16-8-11-17-9-4-3-5-10-17)28-21-15-14-18-12-6-7-13-19(18)22(21)24/h3-16,20H,2H2,1H3,(H,26,27)/b11-8-,25-16?/t20-/m0/s1.

What are the key properties of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide?

(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide has a molecular weight of 437.34 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide is sourced from PubChem (CID 129438641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).