2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid

C51H50N4O12S — CID 136611268

About 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid

2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid (PubChem CID 136611268) has the molecular formula C51H50N4O12S and a molecular weight of 943.04 g/mol. Its IUPAC name is 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid
• PubChem CID: 136611268
• Molecular Formula: C51H50N4O12S
• Molecular Weight: 943.04 g/mol
• Exact Mass: 942.31
• IUPAC Name: 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid
• SMILES: Cc1c(C(N)=O)c(O)n(-c2ccccc2C(=O)O)c(=O)c1/N=N/c1ccc(OCCOc2cc(C(C)C)c(O)c3ccccc23)cc1.Cc1cc(OCCSCC(=O)O)c2c(C)cccc2c1O
• InChI: InChI=1S/C35H32N4O8.C16H18O4S/c1-19(2)26-18-28(23-8-4-5-9-24(23)31(26)40)47-17-16-46-22-14-12-21(13-15-22)37-38-30-20(3)29(32(36)41)33(42)39(34(30)43)27-11-7-6-10-25(27)35(44)45;1-10-4-3-5-12-15(10)13(8-11(2)16(12)19)20-6-7-21-9-14(17)18/h4-15,18-19,40,42H,16-17H2,1-3H3,(H2,36,41)(H,44,45);3-5,8,19H,6-7,9H2,1-2H3,(H,17,18)/b38-37+
• InChIKey: HPIKIICTWJINFO-SPWUYRNJSA-N
• XLogP: 9.86
• TPSA: 252.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.04
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?

The IUPAC name of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid (CID 136611268) is 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid.

What is the SMILES notation for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?

The canonical SMILES for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid is Cc1c(C(N)=O)c(O)n(-c2ccccc2C(=O)O)c(=O)c1/N=N/c1ccc(OCCOc2cc(C(C)C)c(O)c3ccccc23)cc1.Cc1cc(OCCSCC(=O)O)c2c(C)cccc2c1O.

What is the InChIKey of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?

The InChIKey is HPIKIICTWJINFO-SPWUYRNJSA-N. The full InChI is InChI=1S/C35H32N4O8.C16H18O4S/c1-19(2)26-18-28(23-8-4-5-9-24(23)31(26)40)47-17-16-46-22-14-12-21(13-15-22)37-38-30-20(3)29(32(36)41)33(42)39(34(30)43)27-11-7-6-10-25(27)35(44)45;1-10-4-3-5-12-15(10)13(8-11(2)16(12)19)20-6-7-21-9-14(17)18/h4-15,18-19,40,42H,16-17H2,1-3H3,(H2,36,41)(H,44,45);3-5,8,19H,6-7,9H2,1-2H3,(H,17,18)/b38-37+;.

What are the key properties of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?

2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid has a molecular weight of 943.04 g/mol, XLogP of 9.86, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[2-(4-hydroxy-3,8-dimethylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid is sourced from PubChem (CID 136611268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).