2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C22H22BrCl2NO4 — CID 40871197

IUPAC2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1
InChIInChI=1S/C22H22BrCl2NO4/c1-14(27)19-9-16(23)5-7-21(19)30-13-22(28)26(12-18-3-2-8-29-18)11-15-4-6-17(24)10-20(15)25/h4-7,9-10,18H,2-3,8,11-13H2,1H3/t18-/m0/s1
InChIKeyKOJKTOSRBBLPFS-SFHVURJKSA-N
MW515.23 g/mol
LogP5.55
Rot. Bonds8

About 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40871197) has the molecular formula C22H22BrCl2NO4 and a molecular weight of 515.23 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID40871197
Molecular FormulaC22H22BrCl2NO4
Molecular Weight515.23 g/mol
Exact Mass513.01
IUPAC Name2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1
InChIInChI=1S/C22H22BrCl2NO4/c1-14(27)19-9-16(23)5-7-21(19)30-13-22(28)26(12-18-3-2-8-29-18)11-15-4-6-17(24)10-20(15)25/h4-7,9-10,18H,2-3,8,11-13H2,1H3/t18-/m0/s1
InChIKeyKOJKTOSRBBLPFS-SFHVURJKSA-N
XLogP5.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.23
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871759
N-[(2,4-dichlorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871171
N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 40871167
2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide
CID 3352017
2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120019
2-(4-chloro-2-methylphenoxy)-N-ethyl-N-(oxan-2-ylmethyl)acetamide
CID 91764944
2-(2-chlorophenoxy)-N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 78798881
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
2-(4-bromophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120014
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
4-(2,4-dichlorophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 60568779
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40871197) is 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1.
What is the InChIKey of 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is KOJKTOSRBBLPFS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrCl2NO4/c1-14(27)19-9-16(23)5-7-21(19)30-13-22(28)26(12-18-3-2-8-29-18)11-15-4-6-17(24)10-20(15)25/h4-7,9-10,18H,2-3,8,11-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 515.23 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40871197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).