2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate

C43H36N4O7 — CID 102381968

About 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate

2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate (PubChem CID 102381968) has the molecular formula C43H36N4O7 and a molecular weight of 720.78 g/mol. Its IUPAC name is 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
• PubChem CID: 102381968
• Molecular Formula: C43H36N4O7
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.26
• IUPAC Name: 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
• SMILES: C#CCCCOc1cc([N+](=O)[O-])ccc1/N=N/c1ccc(N(CCOC(=O)c2cccc3ccccc23)CCOC(=O)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C43H36N4O7/c1-2-3-8-27-52-41-30-35(47(50)51)23-24-40(41)45-44-33-19-21-34(22-20-33)46(25-28-53-42(48)38-17-9-13-31-11-4-6-15-36(31)38)26-29-54-43(49)39-18-10-14-32-12-5-7-16-37(32)39/h1,4-7,9-24,30H,3,8,25-29H2/b45-44+
• InChIKey: MWFRSTDRJQYNAC-JQOKOOLQSA-N
• XLogP: 9.63
• TPSA: 132.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate?

The IUPAC name of 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate (CID 102381968) is 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate.

What is the SMILES notation for 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate?

The canonical SMILES for 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate is C#CCCCOc1cc([N+](=O)[O-])ccc1/N=N/c1ccc(N(CCOC(=O)c2cccc3ccccc23)CCOC(=O)c2cccc3ccccc23)cc1.

What is the InChIKey of 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate?

The InChIKey is MWFRSTDRJQYNAC-JQOKOOLQSA-N. The full InChI is InChI=1S/C43H36N4O7/c1-2-3-8-27-52-41-30-35(47(50)51)23-24-40(41)45-44-33-19-21-34(22-20-33)46(25-28-53-42(48)38-17-9-13-31-11-4-6-15-36(31)38)26-29-54-43(49)39-18-10-14-32-12-5-7-16-37(32)39/h1,4-7,9-24,30H,3,8,25-29H2/b45-44+.

What are the key properties of 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate?

2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate has a molecular weight of 720.78 g/mol, XLogP of 9.63, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate is sourced from PubChem (CID 102381968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).