(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate

C18H17BrClNO4 — CID 43038695

IUPAC(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)Oc2ccc(Br)cc2Cl)NC(C)=O)cc1
InChIInChI=1S/C18H17BrClNO4/c1-11(22)21-16(12-3-6-14(24-2)7-4-12)10-18(23)25-17-8-5-13(19)9-15(17)20/h3-9,16H,10H2,1-2H3,(H,21,22)
InChIKeyQJDJYLSRYIHTLQ-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.28
Rot. Bonds6

About (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate

(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate (PubChem CID 43038695) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate
PubChem CID43038695
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Name(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)Oc2ccc(Br)cc2Cl)NC(C)=O)cc1
InChIInChI=1S/C18H17BrClNO4/c1-11(22)21-16(12-3-6-14(24-2)7-4-12)10-18(23)25-17-8-5-13(19)9-15(17)20/h3-9,16H,10H2,1-2H3,(H,21,22)
InChIKeyQJDJYLSRYIHTLQ-UHFFFAOYSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 28958551
3-acetamido-3-(4-bromophenyl)-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 112772747
N-[3-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 55377186
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate
CID 55402517

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate (CID 43038695) is (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)Oc2ccc(Br)cc2Cl)NC(C)=O)cc1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate?
The InChIKey is QJDJYLSRYIHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-11(22)21-16(12-3-6-14(24-2)7-4-12)10-18(23)25-17-8-5-13(19)9-15(17)20/h3-9,16H,10H2,1-2H3,(H,21,22).
What are the key properties of (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate?
(4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate has a molecular weight of 426.69 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-acetamido-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 43038695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).