2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid

C23H21ClN2O4 — CID 162664841

IUPAC2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
SMILESNCCOc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C23H21ClN2O4/c24-19-9-8-16(13-21(19)30-11-10-25)15-5-3-6-18(12-15)23(29)26-20-7-2-1-4-17(20)14-22(27)28/h1-9,12-13H,10-11,14,25H2,(H,26,29)(H,27,28)
InChIKeyCHNOCYSXOAXIMZ-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid

2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 162664841) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID162664841
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
SMILESNCCOc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C23H21ClN2O4/c24-19-9-8-16(13-21(19)30-11-10-25)15-5-3-6-18(12-15)23(29)26-20-7-2-1-4-17(20)14-22(27)28/h1-9,12-13H,10-11,14,25H2,(H,26,29)(H,27,28)
InChIKeyCHNOCYSXOAXIMZ-UHFFFAOYSA-N
XLogP4.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid (CID 162664841) is 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid is NCCOc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl.
What is the InChIKey of 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is CHNOCYSXOAXIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c24-19-9-8-16(13-21(19)30-11-10-25)15-5-3-6-18(12-15)23(29)26-20-7-2-1-4-17(20)14-22(27)28/h1-9,12-13H,10-11,14,25H2,(H,26,29)(H,27,28).
What are the key properties of 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid?
2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 424.88 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(2-aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 162664841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).