(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate

C16H13BrClNO3 — CID 19591123

IUPAC(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClNO3/c1-10(20)19-15-7-4-12(17)8-14(15)16(21)22-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyGXWCVIQZASXFFR-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.42
Rot. Bonds4

About (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate

(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate (PubChem CID 19591123) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate
PubChem CID19591123
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClNO3/c1-10(20)19-15-7-4-12(17)8-14(15)16(21)22-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyGXWCVIQZASXFFR-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
5-bromo-2-[(4-chlorophenyl)methoxy]benzohydrazide
CID 91681758
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
N-(4-bromo-2-chlorophenyl)-2-(4-chlorophenyl)acetamide
CID 1310243
methyl 5-bromo-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
CID 8867169
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate?
The IUPAC name of (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate (CID 19591123) is (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate is CC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate?
The InChIKey is GXWCVIQZASXFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-10(20)19-15-7-4-12(17)8-14(15)16(21)22-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate?
(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate has a molecular weight of 382.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate is sourced from PubChem (CID 19591123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).