[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate

C21H22BrNO3 — CID 5257955

IUPAC[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate
SMILESCCN(CC)C(=O)C(C)=C(OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H22BrNO3/c1-4-23(5-2)20(24)15(3)19(16-9-7-6-8-10-16)26-21(25)17-11-13-18(22)14-12-17/h6-14H,4-5H2,1-3H3
InChIKeyDQKXNNHWKAQVCW-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.91
Rot. Bonds6

About [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate

[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate (PubChem CID 5257955) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate
PubChem CID5257955
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate
SMILESCCN(CC)C(=O)C(C)=C(OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H22BrNO3/c1-4-23(5-2)20(24)15(3)19(16-9-7-6-8-10-16)26-21(25)17-11-13-18(22)14-12-17/h6-14H,4-5H2,1-3H3
InChIKeyDQKXNNHWKAQVCW-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetyl 4-bromobenzoate
CID 12637961
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
CID 11277720
CID 162308474
CID 162308474
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095
bromobenzene;methyl benzoate
CID 175243928
[2-(dimethylamino)acetyl] benzoate
CID 90707608
benzenecarboperoxoic acid;propane
CID 87106834
benzene;1-(4-bromophenyl)ethanone
CID 174710467
benzyl 4-bromobenzoate
CID 603177
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate?
The IUPAC name of [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate (CID 5257955) is [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate.
What is the SMILES notation for [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate?
The canonical SMILES for [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate is CCN(CC)C(=O)C(C)=C(OC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate?
The InChIKey is DQKXNNHWKAQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-4-23(5-2)20(24)15(3)19(16-9-7-6-8-10-16)26-21(25)17-11-13-18(22)14-12-17/h6-14H,4-5H2,1-3H3.
What are the key properties of [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate?
[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate has a molecular weight of 416.32 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate is sourced from PubChem (CID 5257955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).