(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide

C18H18BrNO4 — CID 7568794

IUPAC(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide
SMILESCOc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-12(18(22)20(2)14-7-5-4-6-8-14)24-17-9-13(11-21)15(19)10-16(17)23-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyIYRGSCXDSLMQFV-LBPRGKRZSA-N
MW392.25 g/mol
LogP3.70
Rot. Bonds6

About (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide

(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide (PubChem CID 7568794) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide
PubChem CID7568794
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide
SMILESCOc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-12(18(22)20(2)14-7-5-4-6-8-14)24-17-9-13(11-21)15(19)10-16(17)23-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyIYRGSCXDSLMQFV-LBPRGKRZSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 7643030
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
2-(2-bromo-4-fluorophenoxy)-N-methyl-N-phenylpropanamide
CID 112786458
2-(3-methoxyphenoxy)-N-methyl-N-phenylpropanamide
CID 43916072
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 8555502
(2S)-2-(2,4-dimethylphenoxy)-N-methyl-N-phenylpropanamide
CID 95990665
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2530771
2-(7-methoxynaphthalen-2-yl)oxy-N-methyl-N-phenylpropanamide
CID 42899705
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
(2S)-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-phenylpropanamide
CID 94840107
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4881766
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8555603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide (CID 7568794) is (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide is COc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)c1ccccc1.
What is the InChIKey of (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide?
The InChIKey is IYRGSCXDSLMQFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12(18(22)20(2)14-7-5-4-6-8-14)24-17-9-13(11-21)15(19)10-16(17)23-3/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide?
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide has a molecular weight of 392.25 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 7568794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).