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

C23H18N2O5 — CID 28691918

IUPAC2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OCC(=O)O)c(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C23H18N2O5/c1-14-6-8-15(9-7-14)22(28)24-16-10-11-19(29-13-21(26)27)17(12-16)23-25-18-4-2-3-5-20(18)30-23/h2-12H,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyYABLKCDSEFOXTQ-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.52
Rot. Bonds6

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

2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid (PubChem CID 28691918) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
PubChem CID28691918
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OCC(=O)O)c(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C23H18N2O5/c1-14-6-8-15(9-7-14)22(28)24-16-10-11-19(29-13-21(26)27)17(12-16)23-25-18-4-2-3-5-20(18)30-23/h2-12H,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyYABLKCDSEFOXTQ-UHFFFAOYSA-N
XLogP4.52
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249
2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 28691751
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
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-tert-butylbenzamide
CID 2263263
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid (CID 28691918) is 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid is Cc1ccc(C(=O)Nc2ccc(OCC(=O)O)c(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid?
The InChIKey is YABLKCDSEFOXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-14-6-8-15(9-7-14)22(28)24-16-10-11-19(29-13-21(26)27)17(12-16)23-25-18-4-2-3-5-20(18)30-23/h2-12H,13H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid?
2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid has a molecular weight of 402.41 g/mol, XLogP of 4.52, 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)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 28691918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).