phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate

C21H16BrNO5 — CID 19171429

IUPACphenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate
SMILESO=C(COc1cccc(Br)c1)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIInChI=1S/C21H16BrNO5/c22-14-5-4-8-17(11-14)27-13-20(25)23-15-9-10-18(19(24)12-15)21(26)28-16-6-2-1-3-7-16/h1-12,24H,13H2,(H,23,25)
InChIKeyWQVXZWFVINMNAR-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.39
Rot. Bonds6

About phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate

phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate (PubChem CID 19171429) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namephenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate
PubChem CID19171429
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Namephenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate
SMILESO=C(COc1cccc(Br)c1)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIInChI=1S/C21H16BrNO5/c22-14-5-4-8-17(11-14)27-13-20(25)23-15-9-10-18(19(24)12-15)21(26)28-16-6-2-1-3-7-16/h1-12,24H,13H2,(H,23,25)
InChIKeyWQVXZWFVINMNAR-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-[[2-(2-chlorophenoxy)acetyl]amino]-2-hydroxybenzoate
CID 19165351
phenyl 2-hydroxy-4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 1185799
N-(3-bromophenyl)-2-(3-hydroxyphenoxy)acetamide
CID 43143567
2-(3-bromophenoxy)-N-(3-ethylphenyl)acetamide
CID 7935227
2-(3-bromophenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 1120128
4-[[2-(3-bromophenoxy)acetyl]amino]pyridine-2-carboxylic acid
CID 63650319
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
2-(3-bromophenoxy)-N-(3-ethynylphenyl)acetamide
CID 46584991
N-(3-hydroxy-4-methylphenyl)-2-phenoxyacetamide
CID 837184
2-(3-bromophenoxy)-N-(3,4-dipropoxyphenyl)acetamide
CID 4843107
2-(4-bromophenoxy)-N-(3-bromophenyl)acetamide
CID 2631877
2-(6-bromonaphthalen-2-yl)oxy-N-naphthalen-2-ylacetamide
CID 7786811

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate?
The IUPAC name of phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate (CID 19171429) is phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate?
The canonical SMILES for phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate is O=C(COc1cccc(Br)c1)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1.
What is the InChIKey of phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate?
The InChIKey is WQVXZWFVINMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c22-14-5-4-8-17(11-14)27-13-20(25)23-15-9-10-18(19(24)12-15)21(26)28-16-6-2-1-3-7-16/h1-12,24H,13H2,(H,23,25).
What are the key properties of phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate?
phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate has a molecular weight of 442.27 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[2-(3-bromophenoxy)acetyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 19171429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).