4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate

C77H77N13O15S — CID 91523631

About 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate

4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate (PubChem CID 91523631) has the molecular formula C77H77N13O15S and a molecular weight of 1456.61 g/mol. Its IUPAC name is 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate.

Molecular Properties

• Compound Name: 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate
• PubChem CID: 91523631
• Molecular Formula: C77H77N13O15S
• Molecular Weight: 1456.61 g/mol
• Exact Mass: 1455.54
• IUPAC Name: 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate
• SMILES: CC(=O)N(C)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12.CCCOc1cc2c(cc1OCCC)NNN2.Cc1ccc(OCCCCNC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3N(C)C(=O)Sc3nnnn3-c3ccccc3)c3ccccc3c2O)c(C)c1
• InChI: InChI=1S/C38H35N7O7S.C27H23N3O6.C12H19N3O2/c1-24-15-17-32(25(2)21-24)51-20-10-9-19-39-36(47)30-23-34(28-13-7-8-14-29(28)35(30)46)52-33-18-16-27(45(49)50)22-31(33)43(3)38(48)53-37-40-41-42-44(37)26-11-5-4-6-12-26;1-16-8-4-7-11-22(16)28-27(33)21-15-25(19-9-5-6-10-20(19)26(21)32)36-24-13-12-18(30(34)35)14-23(24)29(3)17(2)31;1-3-5-16-11-7-9-10(14-15-13-9)8-12(11)17-6-4-2/h4-8,11-18,21-23,46H,9-10,19-20H2,1-3H3,(H,39,47);4-15,32H,1-3H3,(H,28,33);7-8,13-15H,3-6H2,1-2H3
• InChIKey: UHIKCCBVCVCLHK-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 351.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.61
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate?

The IUPAC name of 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate (CID 91523631) is 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate.

What is the SMILES notation for 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate?

The canonical SMILES for 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate is CC(=O)N(C)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12.CCCOc1cc2c(cc1OCCC)NNN2.Cc1ccc(OCCCCNC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3N(C)C(=O)Sc3nnnn3-c3ccccc3)c3ccccc3c2O)c(C)c1.

What is the InChIKey of 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate?

The InChIKey is UHIKCCBVCVCLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O7S.C27H23N3O6.C12H19N3O2/c1-24-15-17-32(25(2)21-24)51-20-10-9-19-39-36(47)30-23-34(28-13-7-8-14-29(28)35(30)46)52-33-18-16-27(45(49)50)22-31(33)43(3)38(48)53-37-40-41-42-44(37)26-11-5-4-6-12-26;1-16-8-4-7-11-22(16)28-27(33)21-15-25(19-9-5-6-10-20(19)26(21)32)36-24-13-12-18(30(34)35)14-23(24)29(3)17(2)31;1-3-5-16-11-7-9-10(14-15-13-9)8-12(11)17-6-4-2/h4-8,11-18,21-23,46H,9-10,19-20H2,1-3H3,(H,39,47);4-15,32H,1-3H3,(H,28,33);7-8,13-15H,3-6H2,1-2H3.

What are the key properties of 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate?

4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate has a molecular weight of 1456.61 g/mol, XLogP of 16.09, 25 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate is sourced from PubChem (CID 91523631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).