(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate

C22H18BrNO4 — CID 2416469

IUPAC(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO4/c23-18-10-6-16(7-11-18)15-27-21(25)14-24-22(26)17-8-12-20(13-9-17)28-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,26)
InChIKeyIKZUKRUCDIICEC-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.71
Rot. Bonds7

About (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate

(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate (PubChem CID 2416469) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
PubChem CID2416469
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC Name(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO4/c23-18-10-6-16(7-11-18)15-27-21(25)14-24-22(26)17-8-12-20(13-9-17)28-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,26)
InChIKeyIKZUKRUCDIICEC-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate?
The IUPAC name of (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate (CID 2416469) is (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate?
The InChIKey is IKZUKRUCDIICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4/c23-18-10-6-16(7-11-18)15-27-21(25)14-24-22(26)17-8-12-20(13-9-17)28-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,26).
What are the key properties of (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate?
(4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate has a molecular weight of 440.29 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-[(4-phenoxybenzoyl)amino]acetate is sourced from PubChem (CID 2416469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).