2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid

C26H26N2O4 — CID 118714624

IUPAC2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)19-13-11-18(12-14-19)24(31)28-22-10-5-4-9-21(22)25(32)27-20-8-6-7-17(15-20)16-23(29)30/h4-15H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyDLWLWMCCGRKQJV-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.12
Rot. Bonds6

About 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid

2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid (PubChem CID 118714624) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid
PubChem CID118714624
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)19-13-11-18(12-14-19)24(31)28-22-10-5-4-9-21(22)25(32)27-20-8-6-7-17(15-20)16-23(29)30/h4-15H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyDLWLWMCCGRKQJV-UHFFFAOYSA-N
XLogP5.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid (CID 118714624) is 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid?
The InChIKey is DLWLWMCCGRKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(2,3)19-13-11-18(12-14-19)24(31)28-22-10-5-4-9-21(22)25(32)27-20-8-6-7-17(15-20)16-23(29)30/h4-15H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid?
2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118714624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).