[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C20H19BrFNO3 — CID 46623560

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C20H19BrFNO3/c1-12-4-8-18(13(2)10-12)23-20(25)14(3)26-19(24)9-5-15-11-16(21)6-7-17(15)22/h4-11,14H,1-3H3,(H,23,25)/b9-5+
InChIKeyYUOGQVLECGTETC-WEVVVXLNSA-N
MW420.28 g/mol
LogP4.79
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 46623560) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID46623560
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C20H19BrFNO3/c1-12-4-8-18(13(2)10-12)23-20(25)14(3)26-19(24)9-5-15-11-16(21)6-7-17(15)22/h4-11,14H,1-3H3,(H,23,25)/b9-5+
InChIKeyYUOGQVLECGTETC-WEVVVXLNSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972177
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623564
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5083555
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 92938631
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 46623560) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is YUOGQVLECGTETC-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c1-12-4-8-18(13(2)10-12)23-20(25)14(3)26-19(24)9-5-15-11-16(21)6-7-17(15)22/h4-11,14H,1-3H3,(H,23,25)/b9-5+.
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 420.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46623560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).