(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

C18H16ClNO4S — CID 25052662

IUPAC(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H16ClNO4S/c1-2-24-18-10-14(5-8-17(18)21)9-16(11-20)25(22,23)12-13-3-6-15(19)7-4-13/h3-10,21H,2,12H2,1H3/b16-9+
InChIKeyBEDLXXLNCDJGSH-CXUHLZMHSA-N
MW377.85 g/mol
LogP3.92
Rot. Bonds6

About (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 25052662) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID25052662
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H16ClNO4S/c1-2-24-18-10-14(5-8-17(18)21)9-16(11-20)25(22,23)12-13-3-6-15(19)7-4-13/h3-10,21H,2,12H2,1H3/b16-9+
InChIKeyBEDLXXLNCDJGSH-CXUHLZMHSA-N
XLogP3.92
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
CID 22000632
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile (CID 25052662) is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is BEDLXXLNCDJGSH-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-2-24-18-10-14(5-8-17(18)21)9-16(11-20)25(22,23)12-13-3-6-15(19)7-4-13/h3-10,21H,2,12H2,1H3/b16-9+.
What are the key properties of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 377.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 25052662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).