(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C18H16FNO4S — CID 2677651

IUPAC(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C18H16FNO4S/c1-3-24-18-11-13(4-9-17(18)23-2)10-16(12-20)25(21,22)15-7-5-14(19)6-8-15/h4-11H,3H2,1-2H3/b16-10+
InChIKeySHJJORYVIRPYRM-MHWRWJLKSA-N
MW361.39 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 2677651) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID2677651
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C18H16FNO4S/c1-3-24-18-11-13(4-9-17(18)23-2)10-16(12-20)25(21,22)15-7-5-14(19)6-8-15/h4-11H,3H2,1-2H3/b16-10+
InChIKeySHJJORYVIRPYRM-MHWRWJLKSA-N
XLogP3.57
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 2677651) is (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is CCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is SHJJORYVIRPYRM-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-3-24-18-11-13(4-9-17(18)23-2)10-16(12-20)25(21,22)15-7-5-14(19)6-8-15/h4-11H,3H2,1-2H3/b16-10+.
What are the key properties of (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 361.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2677651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).