2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid

C18H19NO4 — CID 2996628

IUPAC2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid
SMILESCc1cccc(OCC(=O)Nc2ccc(CC(=O)O)cc2)c1C
InChIInChI=1S/C18H19NO4/c1-12-4-3-5-16(13(12)2)23-11-17(20)19-15-8-6-14(7-9-15)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRSSZAMAKUJMRN-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid

2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid (PubChem CID 2996628) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid
PubChem CID2996628
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid
SMILESCc1cccc(OCC(=O)Nc2ccc(CC(=O)O)cc2)c1C
InChIInChI=1S/C18H19NO4/c1-12-4-3-5-16(13(12)2)23-11-17(20)19-15-8-6-14(7-9-15)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRSSZAMAKUJMRN-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid (CID 2996628) is 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid is Cc1cccc(OCC(=O)Nc2ccc(CC(=O)O)cc2)c1C.
What is the InChIKey of 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid?
The InChIKey is MRSSZAMAKUJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-4-3-5-16(13(12)2)23-11-17(20)19-15-8-6-14(7-9-15)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid?
2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid has a molecular weight of 313.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 2996628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).