2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

C19H18FNO5S — CID 68948643

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(C=C(C#N)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H18FNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3
InChIKeyRQZZHUWGWOLEKB-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.33
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 68948643) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
PubChem CID68948643
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(C=C(C#N)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H18FNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3
InChIKeyRQZZHUWGWOLEKB-UHFFFAOYSA-N
XLogP3.33
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
CID 68949558
(Z)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 87630214
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 74421258
(E)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 25052713
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
CID 68940905
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (CID 68948643) is 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(C=C(C#N)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is RQZZHUWGWOLEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 391.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68948643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).