(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one

C15H13ClO2 — CID 9033858

IUPAC(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C15H13ClO2/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+
InChIKeyXXUWNPCOJXTCAC-VMPITWQZSA-N
MW260.72 g/mol
LogP4.45
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one (PubChem CID 9033858) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
PubChem CID9033858
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C15H13ClO2/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+
InChIKeyXXUWNPCOJXTCAC-VMPITWQZSA-N
XLogP4.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.45
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

3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride
CID 70634224
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
CID 171933643
(E)-3-(4-chlorophenyl)-1-(4-hydroxy-3-methyl-1-benzofuran-5-yl)prop-2-en-1-one
CID 141465563
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one (CID 9033858) is (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(C)o1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The InChIKey is XXUWNPCOJXTCAC-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13ClO2/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one has a molecular weight of 260.72 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one is sourced from PubChem (CID 9033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).