2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid

C24H18N2O5 — CID 10621704

IUPAC2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O
InChIInChI=1S/C24H18N2O5/c1-15-4-2-3-5-19(15)23(24(27)28)31-22-11-18(8-7-17(22)12-25)29-13-16-6-9-21-20(10-16)26-14-30-21/h2-11,14,23H,13H2,1H3,(H,27,28)
InChIKeyTVEOFFBXIGATIA-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.79
Rot. Bonds7

About 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid

2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid (PubChem CID 10621704) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid
PubChem CID10621704
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O
InChIInChI=1S/C24H18N2O5/c1-15-4-2-3-5-19(15)23(24(27)28)31-22-11-18(8-7-17(22)12-25)29-13-16-6-9-21-20(10-16)26-14-30-21/h2-11,14,23H,13H2,1H3,(H,27,28)
InChIKeyTVEOFFBXIGATIA-UHFFFAOYSA-N
XLogP4.79
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid (CID 10621704) is 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid?
The InChIKey is TVEOFFBXIGATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15-4-2-3-5-19(15)23(24(27)28)31-22-11-18(8-7-17(22)12-25)29-13-16-6-9-21-20(10-16)26-14-30-21/h2-11,14,23H,13H2,1H3,(H,27,28).
What are the key properties of 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid?
2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid has a molecular weight of 414.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 10621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).