2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

C21H18BrNO3 — CID 9007013

IUPAC2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc(Br)cc1C=O)c1cccc2ccccc12
InChIInChI=1S/C21H18BrNO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-21(25)13-26-20-10-9-17(22)11-16(20)12-24/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeySQHOCQRQHIPXCR-AWEZNQCLSA-N
MW412.28 g/mol
LogP4.67
Rot. Bonds6

About 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (PubChem CID 9007013) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
PubChem CID9007013
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc(Br)cc1C=O)c1cccc2ccccc12
InChIInChI=1S/C21H18BrNO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-21(25)13-26-20-10-9-17(22)11-16(20)12-24/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeySQHOCQRQHIPXCR-AWEZNQCLSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9007049
2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7819961
2-(4-bromo-2-formylphenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7820162
2-(2-hydroxyphenoxy)-N-(1-naphthalen-1-ylethyl)acetamide
CID 78777927
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8587779
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
2-(1-bromonaphthalen-2-yl)oxy-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 26020085
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
2-(4-bromo-2-formylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 7820166
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 31108342
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (CID 9007013) is 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is C[C@H](NC(=O)COc1ccc(Br)cc1C=O)c1cccc2ccccc12.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The InChIKey is SQHOCQRQHIPXCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-21(25)13-26-20-10-9-17(22)11-16(20)12-24/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide has a molecular weight of 412.28 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is sourced from PubChem (CID 9007013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).