(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one

C16H14Cl2OS — CID 19545087

IUPAC(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H14Cl2OS/c1-2-3-13-7-9-16(20-13)15(19)8-5-11-4-6-12(17)10-14(11)18/h4-10H,2-3H2,1H3/b8-5+
InChIKeyZHOLFKCNNGZLCG-VMPITWQZSA-N
MW325.26 g/mol
LogP5.90
Rot. Bonds5

About (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545087) has the molecular formula C16H14Cl2OS and a molecular weight of 325.26 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
PubChem CID19545087
Molecular FormulaC16H14Cl2OS
Molecular Weight325.26 g/mol
Exact Mass324.01
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H14Cl2OS/c1-2-3-13-7-9-16(20-13)15(19)8-5-11-4-6-12(17)10-14(11)18/h4-10H,2-3H2,1H3/b8-5+
InChIKeyZHOLFKCNNGZLCG-VMPITWQZSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.26
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545219
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
(E)-3-(1-methylpyrazol-3-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545170
(E)-1-(2,4-dichlorophenyl)non-1-en-3-one
CID 5375578
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28859027
6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
CID 67008259
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545087) is (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is ZHOLFKCNNGZLCG-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14Cl2OS/c1-2-3-13-7-9-16(20-13)15(19)8-5-11-4-6-12(17)10-14(11)18/h4-10H,2-3H2,1H3/b8-5+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 325.26 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).