2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid

C23H20ClNO4 — CID 127028837

IUPAC2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4/c24-19-8-10-20(11-9-19)25(23(28)18-4-2-1-3-5-18)15-14-17-6-12-21(13-7-17)29-16-22(26)27/h1-13H,14-16H2,(H,26,27)
InChIKeyRXWMWVXXTSPHTJ-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.69
Rot. Bonds8

About 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid

2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid (PubChem CID 127028837) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid
PubChem CID127028837
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4/c24-19-8-10-20(11-9-19)25(23(28)18-4-2-1-3-5-18)15-14-17-6-12-21(13-7-17)29-16-22(26)27/h1-13H,14-16H2,(H,26,27)
InChIKeyRXWMWVXXTSPHTJ-UHFFFAOYSA-N
XLogP4.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid (CID 127028837) is 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid?
The InChIKey is RXWMWVXXTSPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-19-8-10-20(11-9-19)25(23(28)18-4-2-1-3-5-18)15-14-17-6-12-21(13-7-17)29-16-22(26)27/h1-13H,14-16H2,(H,26,27).
What are the key properties of 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid?
2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 127028837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).