(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one

C24H20F2O3S — CID 19541052

IUPAC(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1CSc1ccccc1
InChIInChI=1S/C24H20F2O3S/c1-28-23-14-17(10-12-19(23)16-30-21-8-3-2-4-9-21)11-13-22(27)18-6-5-7-20(15-18)29-24(25)26/h2-15,24H,16H2,1H3/b13-11+
InChIKeyUVNOYQMIHHSCJS-ACCUITESSA-N
MW426.48 g/mol
LogP6.49
Rot. Bonds9

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19541052) has the molecular formula C24H20F2O3S and a molecular weight of 426.48 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
PubChem CID19541052
Molecular FormulaC24H20F2O3S
Molecular Weight426.48 g/mol
Exact Mass426.11
IUPAC Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1CSc1ccccc1
InChIInChI=1S/C24H20F2O3S/c1-28-23-14-17(10-12-19(23)16-30-21-8-3-2-4-9-21)11-13-22(27)18-6-5-7-20(15-18)29-24(25)26/h2-15,24H,16H2,1H3/b13-11+
InChIKeyUVNOYQMIHHSCJS-ACCUITESSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19569096
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544627
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555061
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542718
2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19542754
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one (CID 19541052) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1CSc1ccccc1.
What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is UVNOYQMIHHSCJS-ACCUITESSA-N. The full InChI is InChI=1S/C24H20F2O3S/c1-28-23-14-17(10-12-19(23)16-30-21-8-3-2-4-9-21)11-13-22(27)18-6-5-7-20(15-18)29-24(25)26/h2-15,24H,16H2,1H3/b13-11+.
What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 426.48 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19541052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).