5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate

C19H19BrNO4- — CID 7299900

IUPAC5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1
InChIInChI=1S/C19H20BrNO4/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)21-17-9-6-14(20)10-16(17)19(23)24/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-/m0/s1
InChIKeyUWXQYAXWSNBOTL-LBPRGKRZSA-M
MW405.27 g/mol
LogP3.34
Rot. Bonds7

About 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate

5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 7299900) has the molecular formula C19H19BrNO4- and a molecular weight of 405.27 g/mol. Its IUPAC name is 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Name5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate
PubChem CID7299900
Molecular FormulaC19H19BrNO4-
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1
InChIInChI=1S/C19H20BrNO4/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)21-17-9-6-14(20)10-16(17)19(23)24/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-/m0/s1
InChIKeyUWXQYAXWSNBOTL-LBPRGKRZSA-M
XLogP3.34
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-bromophenyl)-2-(4-butan-2-ylphenoxy)acetamide
CID 3431562
methyl 5-bromo-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19168722
N-(2-bromophenyl)-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 40666712
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethoxyphenyl)acetamide
CID 969414
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 40666473
N-(4-bromo-2-chlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 53267518
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-chloro-4-fluorophenyl)acetamide
CID 7643302
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2-fluoro-4-iodophenyl)acetamide
CID 2210153
2-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 4959325
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 918611
N-[4-[(2R)-butan-2-yl]-2-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 6544251
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 40666697

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate (CID 7299900) is 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate is CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate?
The InChIKey is UWXQYAXWSNBOTL-LBPRGKRZSA-M. The full InChI is InChI=1S/C19H20BrNO4/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)21-17-9-6-14(20)10-16(17)19(23)24/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-/m0/s1.
What are the key properties of 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate?
5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 405.27 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 7299900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).