3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one

C13H8Cl2OS — CID 69251799

IUPAC3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1sccc1Cl
InChIInChI=1S/C13H8Cl2OS/c14-10-4-1-9(2-5-10)3-6-12(16)13-11(15)7-8-17-13/h1-8H
InChIKeyAQUPVMXAXUGEAV-UHFFFAOYSA-N
MW283.18 g/mol
LogP4.95
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one

3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 69251799) has the molecular formula C13H8Cl2OS and a molecular weight of 283.18 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID69251799
Molecular FormulaC13H8Cl2OS
Molecular Weight283.18 g/mol
Exact Mass281.97
IUPAC Name3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1sccc1Cl
InChIInChI=1S/C13H8Cl2OS/c14-10-4-1-9(2-5-10)3-6-12(16)13-11(15)7-8-17-13/h1-8H
InChIKeyAQUPVMXAXUGEAV-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 54.95
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-(4-chlorophenyl)-1-(3-hydroxythiophen-2-yl)prop-2-en-1-one
CID 13352353
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 139070112
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 4139296

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one (CID 69251799) is 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1)c1sccc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is AQUPVMXAXUGEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2OS/c14-10-4-1-9(2-5-10)3-6-12(16)13-11(15)7-8-17-13/h1-8H.
What are the key properties of 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 283.18 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 69251799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).