3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide

C44H35N5O5 — CID 135843479

About 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide (PubChem CID 135843479) has the molecular formula C44H35N5O5 and a molecular weight of 713.79 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
• PubChem CID: 135843479
• Molecular Formula: C44H35N5O5
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.26
• IUPAC Name: 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
• SMILES: COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCCc3ccccc3)ccc12
• InChI: InChI=1S/C44H35N5O5/c1-54-39-22-20-31(43(52)46-33-15-6-3-7-16-33)27-38(39)48-49-40-35-21-19-30(42(51)45-24-23-28-11-4-2-5-12-28)25-32(35)26-36(41(40)50)44(53)47-37-18-10-14-29-13-8-9-17-34(29)37/h2-22,25-27,50H,23-24H2,1H3,(H,45,51)(H,46,52)(H,47,53)/b49-48+
• InChIKey: YSPDIVKVVKUBDO-DSIMXMMZSA-N
• XLogP: 9.60
• TPSA: 141.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide?

The IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide (CID 135843479) is 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide.

What is the SMILES notation for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide?

The canonical SMILES for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide is COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCCc3ccccc3)ccc12.

What is the InChIKey of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide?

The InChIKey is YSPDIVKVVKUBDO-DSIMXMMZSA-N. The full InChI is InChI=1S/C44H35N5O5/c1-54-39-22-20-31(43(52)46-33-15-6-3-7-16-33)27-38(39)48-49-40-35-21-19-30(42(51)45-24-23-28-11-4-2-5-12-28)25-32(35)26-36(41(40)50)44(53)47-37-18-10-14-29-13-8-9-17-34(29)37/h2-22,25-27,50H,23-24H2,1H3,(H,45,51)(H,46,52)(H,47,53)/b49-48+.

What are the key properties of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide?

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide has a molecular weight of 713.79 g/mol, XLogP of 9.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide is sourced from PubChem (CID 135843479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).