[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate

C21H17Cl3O2 — CID 87332732

IUPAC[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate
SMILESCC(/C=C/c1ccc(Cl)cc1)OC(=O)/C=C/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3O2/c1-15(6-7-16-8-11-18(22)12-9-16)26-21(25)5-3-2-4-17-10-13-19(23)14-20(17)24/h2-15H,1H3/b4-2+,5-3+,7-6+
InChIKeyQACNBJLZIYKQBM-UWORHUGCSA-N
MW407.72 g/mol
LogP6.86
Rot. Bonds6

About [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate

[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate (PubChem CID 87332732) has the molecular formula C21H17Cl3O2 and a molecular weight of 407.72 g/mol. Its IUPAC name is [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate
PubChem CID87332732
Molecular FormulaC21H17Cl3O2
Molecular Weight407.72 g/mol
Exact Mass406.03
IUPAC Name[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate
SMILESCC(/C=C/c1ccc(Cl)cc1)OC(=O)/C=C/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3O2/c1-15(6-7-16-8-11-18(22)12-9-16)26-21(25)5-3-2-4-17-10-13-19(23)14-20(17)24/h2-15H,1H3/b4-2+,5-3+,7-6+
InChIKeyQACNBJLZIYKQBM-UWORHUGCSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate
CID 58952128
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874007
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2464579
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 723876
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate?
The IUPAC name of [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate (CID 87332732) is [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate.
What is the SMILES notation for [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate?
The canonical SMILES for [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate is CC(/C=C/c1ccc(Cl)cc1)OC(=O)/C=C/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate?
The InChIKey is QACNBJLZIYKQBM-UWORHUGCSA-N. The full InChI is InChI=1S/C21H17Cl3O2/c1-15(6-7-16-8-11-18(22)12-9-16)26-21(25)5-3-2-4-17-10-13-19(23)14-20(17)24/h2-15H,1H3/b4-2+,5-3+,7-6+.
What are the key properties of [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate?
[(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate has a molecular weight of 407.72 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-chlorophenyl)but-3-en-2-yl] (2E,4E)-5-(2,4-dichlorophenyl)penta-2,4-dienoate is sourced from PubChem (CID 87332732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).