2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C32H29NO2 — CID 102055570

About 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102055570) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 102055570
• Molecular Formula: C32H29NO2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(OCCc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1)C1C[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C32H29NO2/c34-32(30-22-24-13-16-26(30)21-24)35-20-19-23-14-17-28(18-15-23)33(27-9-2-1-3-10-27)31-12-6-8-25-7-4-5-11-29(25)31/h1-18,24,26,30H,19-22H2/t24-,26+,30?/m0/s1
• InChIKey: VRKDMRXDHHFCJF-FHHUFSQRSA-N
• XLogP: 7.61
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102055570) is 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1)C1C[C@H]2C=C[C@@H]1C2.

What is the InChIKey of 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is VRKDMRXDHHFCJF-FHHUFSQRSA-N. The full InChI is InChI=1S/C32H29NO2/c34-32(30-22-24-13-16-26(30)21-24)35-20-19-23-14-17-28(18-15-23)33(27-9-2-1-3-10-27)31-12-6-8-25-7-4-5-11-29(25)31/h1-18,24,26,30H,19-22H2/t24-,26+,30?/m0/s1.

What are the key properties of 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102055570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).