(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one

C16H13ClO2S — CID 52694949

IUPAC(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESC=C(Cl)COc1ccc(C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H13ClO2S/c1-12(17)11-19-14-6-4-13(5-7-14)16(18)9-8-15-3-2-10-20-15/h2-10H,1,11H2/b9-8+
InChIKeyVZAOWQYFKIVVTJ-CMDGGOBGSA-N
MW304.80 g/mol
LogP4.78
Rot. Bonds6

About (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 52694949) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID52694949
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESC=C(Cl)COc1ccc(C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H13ClO2S/c1-12(17)11-19-14-6-4-13(5-7-14)16(18)9-8-15-3-2-10-20-15/h2-10H,1,11H2/b9-8+
InChIKeyVZAOWQYFKIVVTJ-CMDGGOBGSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.78
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

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 52694951
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
CID 4555687
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 138404247
[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
CID 92948707
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 52694949) is (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is C=C(Cl)COc1ccc(C(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VZAOWQYFKIVVTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClO2S/c1-12(17)11-19-14-6-4-13(5-7-14)16(18)9-8-15-3-2-10-20-15/h2-10H,1,11H2/b9-8+.
What are the key properties of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 304.80 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 52694949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).