(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C15H12F2O2S — CID 6313161

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2O2S/c1-10-8-9-20-14(10)7-6-13(18)11-2-4-12(5-3-11)19-15(16)17/h2-9,15H,1H3/b7-6+
InChIKeyOIWMDULVNMJNGK-VOTSOKGWSA-N
MW294.32 g/mol
LogP4.55
Rot. Bonds5

About (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 6313161) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID6313161
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2O2S/c1-10-8-9-20-14(10)7-6-13(18)11-2-4-12(5-3-11)19-15(16)17/h2-9,15H,1H3/b7-6+
InChIKeyOIWMDULVNMJNGK-VOTSOKGWSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.55
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)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 139071939
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
CID 19542948
N-[4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]methanesulfonamide
CID 76878493

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 6313161) is (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is OIWMDULVNMJNGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12F2O2S/c1-10-8-9-20-14(10)7-6-13(18)11-2-4-12(5-3-11)19-15(16)17/h2-9,15H,1H3/b7-6+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 294.32 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6313161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).