(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide

C17H16BrNO4 — CID 7894186

IUPAC(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide
SMILESCOc1cc(C=O)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-11(17(21)19-14-6-4-13(18)5-7-14)23-15-8-3-12(10-20)9-16(15)22-2/h3-11H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDGHGRFZLWXFHTJ-NSHDSACASA-N
MW378.22 g/mol
LogP3.68
Rot. Bonds6

About (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide

(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide (PubChem CID 7894186) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide
PubChem CID7894186
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide
SMILESCOc1cc(C=O)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-11(17(21)19-14-6-4-13(18)5-7-14)23-15-8-3-12(10-20)9-16(15)22-2/h3-11H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDGHGRFZLWXFHTJ-NSHDSACASA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085549
2-(4-formyl-2-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 43084736
2-(5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085566
(2S)-2-(2-ethoxy-4-formylphenoxy)-N-(4-ethylphenyl)propanamide
CID 8009470
2-(4-formyl-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112243
N-(4-bromophenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611543
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785
2-(4-formyl-2-methoxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43112242
(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126017316
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
N-ethyl-2-(5-formyl-2-methoxyphenoxy)propanamide
CID 43085567
(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide (CID 7894186) is (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide is COc1cc(C=O)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide?
The InChIKey is DGHGRFZLWXFHTJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11(17(21)19-14-6-4-13(18)5-7-14)23-15-8-3-12(10-20)9-16(15)22-2/h3-11H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide?
(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide has a molecular weight of 378.22 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide is sourced from PubChem (CID 7894186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).