2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid

C16H14ClNO4 — CID 839534

IUPAC2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14ClNO4/c1-10-8-11(17)6-7-14(10)22-9-15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVNNNWQRQFOBLAZ-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.36
Rot. Bonds5

About 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid

2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid (PubChem CID 839534) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid
PubChem CID839534
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14ClNO4/c1-10-8-11(17)6-7-14(10)22-9-15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVNNNWQRQFOBLAZ-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid (CID 839534) is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid is Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is VNNNWQRQFOBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-8-11(17)6-7-14(10)22-9-15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid?
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 839534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).