2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C23H28BrNO3 — CID 132673742

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2O1
InChIInChI=1S/C23H28BrNO3/c1-22(2,3)15-10-11-20(17(24)12-15)27-14-21(26)25-18-13-23(4,5)28-19-9-7-6-8-16(18)19/h6-12,18H,13-14H2,1-5H3,(H,25,26)
InChIKeySKLUDQUPKKDGHO-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.54
Rot. Bonds4

About 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 132673742) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID132673742
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2O1
InChIInChI=1S/C23H28BrNO3/c1-22(2,3)15-10-11-20(17(24)12-15)27-14-21(26)25-18-13-23(4,5)28-19-9-7-6-8-16(18)19/h6-12,18H,13-14H2,1-5H3,(H,25,26)
InChIKeySKLUDQUPKKDGHO-UHFFFAOYSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655030
2-(4-bromophenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132659156
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-fluorophenoxy)acetamide
CID 132651349
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758263
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100670206
2-(2-methylphenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132651952
2-(2-methylphenoxy)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 99993350
2-(2-methoxyphenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132653577
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methylphenoxy)acetamide
CID 99993371
2-(2-fluorophenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652411
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2,2-dimethylpropanamide
CID 56922214
2-(2-bromo-4-methylphenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 18196743

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 132673742) is 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is CC1(C)CC(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2O1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is SKLUDQUPKKDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-22(2,3)15-10-11-20(17(24)12-15)27-14-21(26)25-18-13-23(4,5)28-19-9-7-6-8-16(18)19/h6-12,18H,13-14H2,1-5H3,(H,25,26).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 446.39 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 132673742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).