4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid

C26H24N2O7 — CID 1381903

IUPAC4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C26H24N2O7/c1-26(2,3)25(34)28-16-9-7-15(8-10-16)22(29)27-17-5-4-6-18(13-17)35-19-11-12-20(23(30)31)21(14-19)24(32)33/h4-14H,1-3H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)
InChIKeyHCLJPFVORKYBCL-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.11
Rot. Bonds7

About 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid

4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid (PubChem CID 1381903) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid
PubChem CID1381903
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C26H24N2O7/c1-26(2,3)25(34)28-16-9-7-15(8-10-16)22(29)27-17-5-4-6-18(13-17)35-19-11-12-20(23(30)31)21(14-19)24(32)33/h4-14H,1-3H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)
InChIKeyHCLJPFVORKYBCL-UHFFFAOYSA-N
XLogP5.11
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid (CID 1381903) is 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid is CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1.
What is the InChIKey of 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid?
The InChIKey is HCLJPFVORKYBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-26(2,3)25(34)28-16-9-7-15(8-10-16)22(29)27-17-5-4-6-18(13-17)35-19-11-12-20(23(30)31)21(14-19)24(32)33/h4-14H,1-3H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid?
4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid has a molecular weight of 476.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 1381903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).