(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile

C25H23NO5S — CID 2206140

IUPAC(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(OC)c1
InChIInChI=1S/C25H23NO5S/c1-3-30-25-16-19(15-23(17-26)32(27,28)22-10-5-4-6-11-22)12-13-24(25)31-18-20-8-7-9-21(14-20)29-2/h4-16H,3,18H2,1-2H3/b23-15+
InChIKeyQYOYOWKGZYWWLC-HZHRSRAPSA-N
MW449.53 g/mol
LogP5.01
Rot. Bonds9

About (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 2206140) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID2206140
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(OC)c1
InChIInChI=1S/C25H23NO5S/c1-3-30-25-16-19(15-23(17-26)32(27,28)22-10-5-4-6-11-22)12-13-24(25)31-18-20-8-7-9-21(14-20)29-2/h4-16H,3,18H2,1-2H3/b23-15+
InChIKeyQYOYOWKGZYWWLC-HZHRSRAPSA-N
XLogP5.01
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.01
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

(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidenehydrazine
CID 168530459
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4586674
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile (CID 2206140) is (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(OC)c1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is QYOYOWKGZYWWLC-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-30-25-16-19(15-23(17-26)32(27,28)22-10-5-4-6-11-22)12-13-24(25)31-18-20-8-7-9-21(14-20)29-2/h4-16H,3,18H2,1-2H3/b23-15+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 449.53 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 2206140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).