4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C37H38N2O7S — CID 152948955

About 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 152948955) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 152948955
• Molecular Formula: C37H38N2O7S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.24
• IUPAC Name: 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: CC(C)(C)COc1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C37H38N2O7S/c1-37(2,3)24-45-30-20-16-26(17-21-30)31(23-25-10-12-27(13-11-25)33(40)8-6-22-47(42,43)44)35(41)38-29-18-14-28(15-19-29)36-39-32-7-4-5-9-34(32)46-36/h4-5,7,9-21,31H,6,8,22-24H2,1-3H3,(H,38,41)(H,42,43,44)
• InChIKey: UOHUKTGHKUECSJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 152948955) is 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is CC(C)(C)COc1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is UOHUKTGHKUECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7S/c1-37(2,3)24-45-30-20-16-26(17-21-30)31(23-25-10-12-27(13-11-25)33(40)8-6-22-47(42,43)44)35(41)38-29-18-14-28(15-19-29)36-39-32-7-4-5-9-34(32)46-36/h4-5,7,9-21,31H,6,8,22-24H2,1-3H3,(H,38,41)(H,42,43,44).

What are the key properties of 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 654.79 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 152948955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).