4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile

C18H13F2NO2S — CID 60603826

IUPAC4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1SC(F)F
InChIInChI=1S/C18H13F2NO2S/c1-23-16-10-14(7-9-17(16)24-18(19)20)15(22)8-6-12-2-4-13(11-21)5-3-12/h2-10,18H,1H3/b8-6+
InChIKeyCBKBPQRDAFLYHO-SOFGYWHQSA-N
MW345.37 g/mol
LogP4.78
Rot. Bonds6

About 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 60603826) has the molecular formula C18H13F2NO2S and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID60603826
Molecular FormulaC18H13F2NO2S
Molecular Weight345.37 g/mol
Exact Mass345.06
IUPAC Name4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1SC(F)F
InChIInChI=1S/C18H13F2NO2S/c1-23-16-10-14(7-9-17(16)24-18(19)20)15(22)8-6-12-2-4-13(11-21)5-3-12/h2-10,18H,1H3/b8-6+
InChIKeyCBKBPQRDAFLYHO-SOFGYWHQSA-N
XLogP4.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.78
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

4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
CID 76878224
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 76878234
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile (CID 60603826) is 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile is COc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1SC(F)F.
What is the InChIKey of 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is CBKBPQRDAFLYHO-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H13F2NO2S/c1-23-16-10-14(7-9-17(16)24-18(19)20)15(22)8-6-12-2-4-13(11-21)5-3-12/h2-10,18H,1H3/b8-6+.
What are the key properties of 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 345.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 60603826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).