2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid

C26H24N2O5 — CID 28692249

IUPAC2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(OCC(=O)O)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-26(2,3)17-10-8-16(9-11-17)24(31)27-18-12-13-19(22(14-18)32-15-23(29)30)25-28-20-6-4-5-7-21(20)33-25/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyJWDVPAXNXLMSFD-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.51
Rot. Bonds6

About 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid

2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid (PubChem CID 28692249) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
PubChem CID28692249
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(OCC(=O)O)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-26(2,3)17-10-8-16(9-11-17)24(31)27-18-12-13-19(22(14-18)32-15-23(29)30)25-28-20-6-4-5-7-21(20)33-25/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyJWDVPAXNXLMSFD-UHFFFAOYSA-N
XLogP5.51
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
CID 28691918
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 28691751
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate
CID 4190062
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-phenoxyacetamide
CID 1123594
4-tert-butyl-N-[2-(2-chloro-5-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 58985881

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid (CID 28692249) is 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid?
The InChIKey is JWDVPAXNXLMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-26(2,3)17-10-8-16(9-11-17)24(31)27-18-12-13-19(22(14-18)32-15-23(29)30)25-28-20-6-4-5-7-21(20)33-25/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid?
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid has a molecular weight of 444.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 28692249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).