[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C18H13BrClFO3 — CID 18229889

IUPAC[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClFO3/c1-11(18(23)12-5-7-13(19)8-6-12)24-17(22)10-9-14-15(20)3-2-4-16(14)21/h2-11H,1H3/b10-9+
InChIKeyJQHKYWNHLBOSAR-MDZDMXLPSA-N
MW411.65 g/mol
LogP5.07
Rot. Bonds5

About [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 18229889) has the molecular formula C18H13BrClFO3 and a molecular weight of 411.65 g/mol. Its IUPAC name is [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID18229889
Molecular FormulaC18H13BrClFO3
Molecular Weight411.65 g/mol
Exact Mass409.97
IUPAC Name[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClFO3/c1-11(18(23)12-5-7-13(19)8-6-12)24-17(22)10-9-14-15(20)3-2-4-16(14)21/h2-11H,1H3/b10-9+
InChIKeyJQHKYWNHLBOSAR-MDZDMXLPSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736361
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736329
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736415
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 18229889) is [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is JQHKYWNHLBOSAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13BrClFO3/c1-11(18(23)12-5-7-13(19)8-6-12)24-17(22)10-9-14-15(20)3-2-4-16(14)21/h2-11H,1H3/b10-9+.
What are the key properties of [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 411.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 18229889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).