3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C27H27NO4S — CID 4193786

IUPAC3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1cc(C)cc(C)c1
InChIInChI=1S/C27H27NO4S/c1-5-31-27-16-22(8-11-26(27)32-18-23-13-20(3)12-21(4)14-23)15-25(17-28)33(29,30)24-9-6-19(2)7-10-24/h6-16H,5,18H2,1-4H3
InChIKeyZXBZJYCREWVLGG-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.93
Rot. Bonds8

About 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4193786) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID4193786
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1cc(C)cc(C)c1
InChIInChI=1S/C27H27NO4S/c1-5-31-27-16-22(8-11-26(27)32-18-23-13-20(3)12-21(4)14-23)15-25(17-28)33(29,30)24-9-6-19(2)7-10-24/h6-16H,5,18H2,1-4H3
InChIKeyZXBZJYCREWVLGG-UHFFFAOYSA-N
XLogP5.93
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.93
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-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4193786) is 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is CCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1cc(C)cc(C)c1.
What is the InChIKey of 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is ZXBZJYCREWVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-5-31-27-16-22(8-11-26(27)32-18-23-13-20(3)12-21(4)14-23)15-25(17-28)33(29,30)24-9-6-19(2)7-10-24/h6-16H,5,18H2,1-4H3.
What are the key properties of 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 461.58 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4193786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).