2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid

C26H24N2O4 — CID 11293287

IUPAC2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
SMILESCc1cccc2oc(Nc3ccc(-c4ccc(C(=O)CC(C)(C)C(=O)O)cc4)cc3)nc12
InChIInChI=1S/C26H24N2O4/c1-16-5-4-6-22-23(16)28-25(32-22)27-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(29)15-26(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyVSUCJAJIHMRYAK-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.23
Rot. Bonds7

About 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid

2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid (PubChem CID 11293287) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
PubChem CID11293287
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
SMILESCc1cccc2oc(Nc3ccc(-c4ccc(C(=O)CC(C)(C)C(=O)O)cc4)cc3)nc12
InChIInChI=1S/C26H24N2O4/c1-16-5-4-6-22-23(16)28-25(32-22)27-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(29)15-26(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyVSUCJAJIHMRYAK-UHFFFAOYSA-N
XLogP6.23
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid (CID 11293287) is 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid is Cc1cccc2oc(Nc3ccc(-c4ccc(C(=O)CC(C)(C)C(=O)O)cc4)cc3)nc12.
What is the InChIKey of 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
The InChIKey is VSUCJAJIHMRYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-16-5-4-6-22-23(16)28-25(32-22)27-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(29)15-26(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid?
2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid has a molecular weight of 428.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 11293287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).