4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile

C20H12F2N2O3S — CID 11502169

IUPAC4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)CS(=O)(=O)/C=C/c2ccc(C#N)cc2F)c(F)c1
InChIInChI=1S/C20H12F2N2O3S/c21-19-9-14(11-23)1-3-16(19)5-6-18(25)13-28(26,27)8-7-17-4-2-15(12-24)10-20(17)22/h1-10H,13H2/b6-5+,8-7+
InChIKeyBSGZYKUATAQBEA-BSWSSELBSA-N
MW398.39 g/mol
LogP3.38
Rot. Bonds6

About 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile

4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile (PubChem CID 11502169) has the molecular formula C20H12F2N2O3S and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
PubChem CID11502169
Molecular FormulaC20H12F2N2O3S
Molecular Weight398.39 g/mol
Exact Mass398.05
IUPAC Name4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)CS(=O)(=O)/C=C/c2ccc(C#N)cc2F)c(F)c1
InChIInChI=1S/C20H12F2N2O3S/c21-19-9-14(11-23)1-3-16(19)5-6-18(25)13-28(26,27)8-7-17-4-2-15(12-24)10-20(17)22/h1-10H,13H2/b6-5+,8-7+
InChIKeyBSGZYKUATAQBEA-BSWSSELBSA-N
XLogP3.38
TPSA98.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889
3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
CID 21336692
4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
CID 165471193
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
1-[2-[2-(2,4-difluorophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]-2,4-difluorobenzene
CID 73043521
4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
CID 176520503
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
4-cyano-2-fluorobenzoyl fluoride
CID 11469289

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile (CID 11502169) is 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile is N#Cc1ccc(/C=C/C(=O)CS(=O)(=O)/C=C/c2ccc(C#N)cc2F)c(F)c1.
What is the InChIKey of 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile?
The InChIKey is BSGZYKUATAQBEA-BSWSSELBSA-N. The full InChI is InChI=1S/C20H12F2N2O3S/c21-19-9-14(11-23)1-3-16(19)5-6-18(25)13-28(26,27)8-7-17-4-2-15(12-24)10-20(17)22/h1-10H,13H2/b6-5+,8-7+.
What are the key properties of 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile?
4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile has a molecular weight of 398.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile is sourced from PubChem (CID 11502169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).